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

• ChemBase编号: 614649
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(noc1CNC(=O)C(N1CCCC1)c1cnccc1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c26-19(17(25-9-1-2-10-25)14-5-3-7-20-11-14)22-13-16-23-18(24-27-16)15-6-4-8-21-12-15/h3-8,11-12,17H,1-2,9-10,13H2,(H,22,26)
• InChIKey: VUDWUJMITXQJCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.107275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22683382
• LogD (pH = 7.4): 0.9407408
• Log P: 1.0232882
• 摩尔折射率: 110.3435 cm^3
• 极化性: 38.417866 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.94
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6