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

• ChemBase编号: 392025
• 分子式: C24H26N2OS
• 平均质量: 390.54104
• 单一同位素质量: 390.17658446
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cccc2)Cc1nc(ccc1)C
• Canonical SMILES: COc1ccc(cc1C)C1CCN(c2c(S1)cccc2)Cc1cccc(n1)C
• InChI: InChI=1S/C24H26N2OS/c1-17-15-19(11-12-22(17)27-3)23-13-14-26(16-20-8-6-7-18(2)25-20)21-9-4-5-10-24(21)28-23/h4-12,15,23H,13-14,16H2,1-3H3
• InChIKey: HCZMXHJKAGMLRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1644464
• LogD (pH = 7.4): 5.2488265
• Log P: 5.2500186
• 摩尔折射率: 118.5525 cm^3
• 极化性: 45.51819 Å^3
• 极化表面积: 25.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 5.8
• LOG S: -6.94
• 极化表面积: 25.36 Å^2