2-(3,4-difluorophenyl)-8-methoxy-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 532198
• 分子式: C23H22F2N2OS
• 平均质量: 412.4953864
• 单一同位素质量: 412.14209077
• SMILES: N1(c2c(SC(c3cc(c(cc3)F)F)CC1)cc(cc2)OC)Cc1nc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(n1)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C23H22F2N2OS/c1-15-4-3-5-17(26-15)14-27-11-10-22(16-6-8-19(24)20(25)12-16)29-23-13-18(28-2)7-9-21(23)27/h3-9,12-13,22H,10-11,14H2,1-2H3
• InChIKey: WAVWDWPXAWZSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-8-methoxy-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3,4-difluorophenyl)-8-methoxy-5-[(6-methylpyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3,4-difluorophenyl)-8-methoxy-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9363976
• LogD (pH = 7.4): 5.0208087
• Log P: 5.0220013
• 摩尔折射率: 113.9441 cm^3
• 极化性: 43.02755 Å^3
• 极化表面积: 25.36 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: 2
• 质子供体: 0
• Log P: 5.62
• LOG S: -6.9
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3