5-chloro-N-methyl-N-(1,2-oxazol-5-ylmethyl)-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 618094
• 分子式: C20H16ClN3O2
• 平均质量: 365.81294
• 单一同位素质量: 365.09310445
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(Cc1oncc1)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C20H16ClN3O2/c1-24(12-15-9-10-22-26-15)20(25)19-18(13-5-3-2-4-6-13)16-11-14(21)7-8-17(16)23-19/h2-11,23H,12H2,1H3
• InChIKey: YPVUQTPPIJTNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-(1,2-oxazol-5-ylmethyl)-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-(1,2-oxazol-5-ylmethyl)-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-(5-isoxazolylmethyl)-N-methyl-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.275444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5502906
• LogD (pH = 7.4): 3.550286
• Log P: 3.550291
• 摩尔折射率: 101.7669 cm^3
• 极化性: 40.44568 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.46
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4