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

• ChemBase编号: 407844
• 分子式: C25H27NO3S
• 平均质量: 421.55178
• 单一同位素质量: 421.17116473
• SMILES: N1(c2c(SC(c3cc(OC)ccc3)CC1)cccc2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H27NO3S/c1-27-20-8-6-7-19(16-20)24-13-14-26(21-9-4-5-10-25(21)30-24)17-18-11-12-22(28-2)23(15-18)29-3/h4-12,15-16,24H,13-14,17H2,1-3H3
• InChIKey: LPPQKIYTVQRTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dimethoxyphenyl)methyl]-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(3,4-dimethoxyphenyl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(3,4-dimethoxybenzyl)-2-(3-methoxyphenyl)-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): 5.425598
• LogD (pH = 7.4): 5.4260793
• Log P: 5.426085
• 摩尔折射率: 124.5253 cm^3
• 极化性: 47.900013 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: 5.96
• LOG S: -7.42
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3