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

• ChemBase编号: 475909
• 分子式: C24H24N2O2S
• 平均质量: 404.52456
• 单一同位素质量: 404.15584902
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)C)Cc1nc(ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)SC(CCN2Cc1cccc(n1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24N2O2S/c1-16-6-8-20-24(12-16)29-23(18-7-9-21-22(13-18)28-15-27-21)10-11-26(20)14-19-5-3-4-17(2)25-19/h3-9,12-13,23H,10-11,14-15H2,1-2H3
• InChIKey: KQUGDVBUJKQSRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-8-methyl-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-8-methyl-5-[(6-methylpyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-8-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.945336
• LogD (pH = 7.4): 5.029731
• Log P: 5.0309234
• 摩尔折射率: 117.8562 cm^3
• 极化性: 45.43392 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.45
• LOG S: -6.29
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3