2H-Pyran-2-one,4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(2,3,4-trimethoxyphenyl)-1,4-thiazepin-5-yl]- | 257292-28-7
2H-Pyran-2-one,4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(2,3,4-trimethoxyphenyl)-1,4-thiazepin-5-yl]-
257292-28-7
C20H23NO6S
405.46472
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:2H-Pyran-2-one,4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(2,3,4-trimethoxyphenyl)-1,4-thiazepin-5-yl]-结构式
名称和标识符
InChIKey |
SPVDGHGZUITBBQ-UHFFFAOYSA-N |
Inchi |
InChI=1S/C20H23NO6S/c1-11-9-14(22)17(20(23)27-11)13-10-16(28-8-7-21-13)12-5-6-15(24-2)19(26-4)18(12)25-3/h5-6,9,16,22H,7-8,10H2,1-4H3 |
SMILES |
OC1C=C(C)OC(=O)C=1C1CC(C2C=CC(OC)=C(OC)C=2OC)SCCN=1 |
别名信息
- 英文别名 -
- 2H-Pyran-2-one,4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(2,3,4-trimethoxyphenyl)-1,4-thiazepin-5-yl]-
- (3E)-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-1,4-thiazepan-5-ylidene]pyran-2,4-dione
- CHEMBL392003
- 2H-pyran-2-one, 4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(2,3,4-trimethoxyphenyl)-1,4-thiazepin-5-yl]-
- CBDivE_011281
- 4-HYDROXY-6-METHYL-3-[7-(2,3,4-TRIMETHOXYPHENYL)-2,3,6,7-TETRAHYDRO-1,4-THIAZEPIN-5-YL]PYRAN-2-ONE
- SCHEMBL6418258
- DTXSID60420563
- Probes2_000150
- Probes1_000014
- 2H-Pyran-2-one, 4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(2,3,4-trimethoxyphenyl)-1,4-thiazepin-5-yl]- (9CI)
- Oprea1_347963
- AC1NUZIX
- 257292-28-7
物化性质
实验特性
折射率 |
1.574 |
沸点 |
570.9°C at 760 mmHg |
闪点 |
299.1°C |
密度 |
1.264 |
计算特性
精确分子量 |
405.124608 |
氢键供体数量 |
1 |
氢键受体数量 |
8 |
可旋转化学键数量 |
4 |
同位素质量 |
405.124608 |
重原子数量 |
28 |
复杂度 |
676 |
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 |
1 |
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) |
2.2 |
拓扑分子极性表面积 |
108 |
2H-Pyran-2-one,4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(2,3,4-trimethoxyphenyl)-1,4-thiazepin-5-yl]-推荐生产厂家