5-chloro-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 371221
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(Cc1nc(no1)C)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C20H17ClN4O2/c1-12-22-17(27-24-12)11-25(2)20(26)19-18(13-6-4-3-5-7-13)15-10-14(21)8-9-16(15)23-19/h3-10,23H,11H2,1-2H3
• InChIKey: QJWRHCNNPJZTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.273194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6626782
• LogD (pH = 7.4): 3.6626735
• Log P: 3.6626782
• 摩尔折射率: 105.0149 cm^3
• 极化性: 41.32737 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.62
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4