5-[(2-chlorophenyl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 367966
• 分子式: C27H30ClNO4S
• 平均质量: 500.0494
• 单一同位素质量: 499.15840713
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cc(cc2)OCC)Cc1c(Cl)cccc1
• Canonical SMILES: CCOc1ccc2c(c1)SC(CCN2Cc1ccccc1Cl)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H30ClNO4S/c1-5-33-20-10-11-22-26(16-20)34-25(12-13-29(22)17-18-8-6-7-9-21(18)28)19-14-23(30-2)27(32-4)24(15-19)31-3/h6-11,14-16,25H,5,12-13,17H2,1-4H3
• InChIKey: WNYKRJVAVGGJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(2-chlorobenzyl)-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.2288923
• LogD (pH = 7.4): 6.229262
• Log P: 6.2292666
• 摩尔折射率: 140.5419 cm^3
• 极化性: 54.11389 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 6.94
• LOG S: -8.74
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3