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

• ChemBase编号: 865413
• 分子式: C26H28N2O2S
• 平均质量: 432.57772
• 单一同位素质量: 432.18714915
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cccc2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1C)C1CCN(c2c(S1)cccc2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H28N2O2S/c1-18-16-21(10-13-24(18)30-3)25-14-15-28(23-6-4-5-7-26(23)31-25)17-20-8-11-22(12-9-20)27-19(2)29/h4-13,16,25H,14-15,17H2,1-3H3,(H,27,29)
• InChIKey: IZKNAUBMIFEAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[2-(4-methoxy-3-methylphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[2-(4-methoxy-3-methylphenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4916987
• LogD (pH = 7.4): 5.4925485
• Log P: 5.4925594
• 摩尔折射率: 131.5031 cm^3
• 极化性: 49.514446 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.82
• LOG S: -7.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4