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

• ChemBase编号: 424702
• 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(N2CCCC2)cc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCCC1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-24(14-18-22-19(23-27-18)16-5-4-10-21-13-16)20(26)15-6-8-17(9-7-15)25-11-2-3-12-25/h4-10,13H,2-3,11-12,14H2,1H3
• InChIKey: DGWKBNSVHMZSHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6224422
• LogD (pH = 7.4): 2.6336162
• Log P: 2.6337597
• 摩尔折射率: 114.7093 cm^3
• 极化性: 38.710037 Å^3
• 极化表面积: 75.36 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: 2.07
• LOG S: -3.62
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5