N-methyl-2-(1-methyl-1H-indol-3-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 574941
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(noc1CN(C(=O)Cc1cn(c2c1cccc2)C)C)c1ncccc1
• Canonical SMILES: CN(C(=O)Cc1cn(c2c1cccc2)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H19N5O2/c1-24-12-14(15-7-3-4-9-17(15)24)11-19(26)25(2)13-18-22-20(23-27-18)16-8-5-6-10-21-16/h3-10,12H,11,13H2,1-2H3
• InChIKey: YVUGKAFCJWUSJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8746686
• LogD (pH = 7.4): 2.8746686
• Log P: 2.8746686
• 摩尔折射率: 112.4023 cm^3
• 极化性: 39.957924 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.1
• LOG S: -3.63
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5