3,5,7-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 820367
• 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(cc2C)C)C(=O)NCc1nc(no1)c1ncccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H19N5O2/c1-11-8-12(2)17-14(9-11)13(3)18(24-17)20(26)22-10-16-23-19(25-27-16)15-6-4-5-7-21-15/h4-9,24H,10H2,1-3H3,(H,22,26)
• InChIKey: XXJYDOVGYPXWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-2-carboxamide
• 别名: 3,5,7-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: 14.08107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7020552
• LogD (pH = 7.4): 3.7020552
• Log P: 3.7020552
• 摩尔折射率: 113.5586 cm^3
• 极化性: 39.596405 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 2.83
• LOG S: -4.25
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4