恩他卡朋杂质G | 857629-78-8
恩他卡朋杂质G
(E)-3-O-Methyl Entacapone
857629-78-8
C12H17NOS
223.33448
名称和标识符
InChIKey |
MAZRYCCTAIVEQP-IZZDOVSWSA-N |
Inchi |
InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+ |
SMILES |
CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)OC)O)[N+](=O)[O-])C#N |
别名信息
- 中文别名 -
- (E)-3-O-甲基恩他卡朋
- (R,S)-降可替宁
- 恩他卡朋杂质G
- 英文别名 -
- (E)-3-O-Methyl Entacapone
- (2E)-2-Cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-propenamide
- Entacapone 3-Methyl Ether
- (E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
- (E)-3-O-Methyl Entac
- 4-O-TOLYL-O,O-AZOTOLUENE,
- (2E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
- (2E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
- MAZRYCCTAIVEQP-IZZDOVSWSA-N
- MAZRYCCTAIVEQP-IZZDOVSWSA-N
- 146698-91-1
- 146698-91-1
- SCHEMBL1405285
- SCHEMBL1405285
- N1,N1-diethyl-(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-propenamide
- N1,N1-diethyl-(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-propenamide
- DTXSID30466312
- DTXSID30466312
- N,N-diethyl-2-cyano-3-(-3-methoxy-4-hydroxy-5-nitrophenyl)acrylamide
- CHEBI:48381
- N,N-diethyl-2-cyano-3-(-3-methoxy-4-hydroxy-5-nitrophenyl)acrylamide
- (E)-2-Cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)acrylamide
- CHEBI:48381
- (E)-2-Cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)acrylamide
- (E/Z)-3-O-Methyl Entacapone
- (E/Z)-3-O-Methyl Entacapone
- (2e)-2-cyano-3-(3-methoxy-4-hydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide
- (2e)-2-cyano-3-(3-methoxy-4-hydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide
- 857629-78-8
- 857629-78-8
- Q27121175
- W9VF5G2UXT
- Q27121175
- 2-Propenamide, 2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-, (2E)-
- W9VF5G2UXT
- 3-O-methylentacapone
- 2-Propenamide, 2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-, (2E)-
- UNII-W9VF5G2UXT
- 3-O-methylentacapone
- UNII-W9VF5G2UXT
物化性质
实验特性
LogP |
2.60758 |
PSA |
119.38000 |
计算特性
精确分子量 |
319.11700 |
氢键供体数量 |
1 |
氢键受体数量 |
6 |
可旋转化学键数量 |
5 |
同位素质量 |
319.11682065g/mol |
重原子数量 |
23 |
复杂度 |
515 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
0 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
1 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
2.5 |
拓扑分子极性表面积 |
119Ų |
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