2-(2H-1,3-benzodioxol-5-yl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 699124
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: c1(c(n(nc1)C)C)CN1c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cnn(c1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O3S/c1-15-17(12-24-25(15)2)13-26-9-8-22(16-4-7-20-21(10-16)29-14-28-20)30-23-11-18(27-3)5-6-19(23)26/h4-7,10-12,22H,8-9,13-14H2,1-3H3
• InChIKey: ANBAAEJFSUVBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.990991
• LogD (pH = 7.4): 3.9920688
• Log P: 3.9920826
• 摩尔折射率: 131.4189 cm^3
• 极化性: 45.646786 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.54
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 3