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

• ChemBase编号: 849331
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H19N5O2/c1-3-14-15-8-4-5-9-16(15)22-18(14)20(26)25(2)12-17-23-19(24-27-17)13-7-6-10-21-11-13/h4-11,22H,3,12H2,1-2H3
• InChIKey: LNYRTOJXBYUZOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.396876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9653785
• LogD (pH = 7.4): 2.9710808
• Log P: 2.9711545
• 摩尔折射率: 113.3459 cm^3
• 极化性: 39.744377 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.64
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5