N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 427030
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(noc1CN(C(=O)c1ccc(cc1)C1CNCC1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CNCC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H21N5O2/c1-25(13-18-23-19(24-27-18)17-4-2-3-10-22-17)20(26)15-7-5-14(6-8-15)16-9-11-21-12-16/h2-8,10,16,21H,9,11-13H2,1H3
• InChIKey: MNWXLHWPYFEUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyrrolidin-3-yl)benzamide
• 别名: N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2104447
• LogD (pH = 7.4): -0.97728956
• Log P: 2.1547008
• 摩尔折射率: 113.1107 cm^3
• 极化性: 39.02362 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.36
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5