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

• ChemBase编号: 604646
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(noc1CNC(=O)c1c(N2CCCC2)cccc1)c1ncccc1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H19N5O2/c25-19(14-7-1-2-9-16(14)24-11-5-6-12-24)21-13-17-22-18(23-26-17)15-8-3-4-10-20-15/h1-4,7-10H,5-6,11-13H2,(H,21,25)
• InChIKey: UPPWFLDAYWUEEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.816884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7847865
• LogD (pH = 7.4): 2.7852798
• Log P: 2.785286
• 摩尔折射率: 109.4406 cm^3
• 极化性: 36.881435 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.52
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5