2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 728482
• 分子式: C24H26ClN3O3S
• 平均质量: 471.99954
• 单一同位素质量: 471.13834039
• SMILES: c1(c(nn(c1)CC)C)CN1c2c(SC(c3c(cc4c(c3)OCO4)Cl)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cn(nc1C)CC)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H26ClN3O3S/c1-4-28-13-16(15(2)26-28)12-27-8-7-23(32-24-9-17(29-3)5-6-20(24)27)18-10-21-22(11-19(18)25)31-14-30-21/h5-6,9-11,13,23H,4,7-8,12,14H2,1-3H3
• InChIKey: KWAMUKISSRLDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(6-chloro-1,3-benzodioxol-5-yl)-5-[(1-ethyl-3-methyl-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): 4.883409
• LogD (pH = 7.4): 4.884727
• Log P: 4.884744
• 摩尔折射率: 140.4141 cm^3
• 极化性: 49.366985 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.56
• LOG S: -6.22
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 3