3-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 480079
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(nc(no1)CNC(=O)C(N1CCCC1)c1cnccc1)C(=O)N
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C15H18N6O3/c16-13(22)15-19-11(20-24-15)9-18-14(23)12(21-6-1-2-7-21)10-4-3-5-17-8-10/h3-5,8,12H,1-2,6-7,9H2,(H2,16,22)(H,18,23)
• InChIKey: DBSPGKMOZAELAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({[3-pyridinyl(1-pyrrolidinyl)acetyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Log P: -0.62222636
• 摩尔折射率: 85.8286 cm^3
• 极化性: 31.984692 Å^3
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.078389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9751694
• LogD (pH = 7.4): -0.7269215

Provided by Chembridge

• Log P: -0.71
• LOG S: -1.01
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2