N,3,5-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 626784
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C20H19N5O2/c1-12-7-8-15-14(10-12)13(2)18(22-15)20(26)25(3)11-17-23-19(24-27-17)16-6-4-5-9-21-16/h4-10,22H,11H2,1-3H3
• InChIKey: YZPBKSFMFZYOMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.741708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4378352
• LogD (pH = 7.4): 3.4378352
• Log P: 3.4378352
• 摩尔折射率: 113.4141 cm^3
• 极化性: 39.67406 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.93
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4