N-(4-{[2-(2H-1,3-benzodioxol-5-yl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide

• ChemBase编号: 787087
• 分子式: C26H26N2O3S
• 平均质量: 446.56124
• 单一同位素质量: 446.1664137
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)C)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(Sc2c1ccc(c2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H26N2O3S/c1-17-3-9-22-26(13-17)32-25(20-6-10-23-24(14-20)31-16-30-23)11-12-28(22)15-19-4-7-21(8-5-19)27-18(2)29/h3-10,13-14,25H,11-12,15-16H2,1-2H3,(H,27,29)
• InChIKey: KVRDHEVSVGUFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[2-(2H-1,3-benzodioxol-5-yl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[2-(2H-1,3-benzodioxol-5-yl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[2-(1,3-benzodioxol-5-yl)-8-methyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2712727
• LogD (pH = 7.4): 5.2734365
• Log P: 5.273464
• 摩尔折射率: 130.8068 cm^3
• 极化性: 49.440304 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 5.47
• LOG S: -6.99
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4