5-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 436557
• 分子式: C26H29NO3S
• 平均质量: 435.57836
• 单一同位素质量: 435.18681479
• SMILES: N1(c2c(SC(CC1)c1ccc(cc1)OC)cccc2C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CCN(c2c(S1)cccc2C)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C26H29NO3S/c1-18-7-5-10-24-25(18)27(17-20-8-6-9-22(29-3)26(20)30-4)16-15-23(31-24)19-11-13-21(28-2)14-12-19/h5-14,23H,15-17H2,1-4H3
• InChIKey: WGHKNQGOLLCIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(2,3-dimethoxybenzyl)-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.939162
• LogD (pH = 7.4): 5.9395022
• Log P: 5.9395065
• 摩尔折射率: 129.5665 cm^3
• 极化性: 49.66618 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 6.46
• LOG S: -7.65
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3