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

• ChemBase编号: 462344
• 分子式: C25H27NOS
• 平均质量: 389.55298
• 单一同位素质量: 389.18133549
• SMILES: N1(c2c(SC(CC1)c1ccc(cc1)OC)cccc2C)Cc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)C1CCN(c2c(S1)cccc2C)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H27NOS/c1-18-7-9-20(10-8-18)17-26-16-15-23(21-11-13-22(27-3)14-12-21)28-24-6-4-5-19(2)25(24)26/h4-14,23H,15-17H2,1-3H3
• InChIKey: QQAWCMUOHGFDTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.7658815
• LogD (pH = 7.4): 6.7682405
• Log P: 6.7682705
• 摩尔折射率: 121.6813 cm^3
• 极化性: 46.445843 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 7.3
• LOG S: -8.4
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3