N-methyl-3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 736331
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(nc(no1)CN1CCC(N2C(=O)CCC2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C14H21N5O3/c1-15-13(21)14-16-11(17-22-14)9-18-7-4-10(5-8-18)19-6-2-3-12(19)20/h10H,2-9H2,1H3,(H,15,21)
• InChIKey: YJUNSHHNYYUTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.073148
• LogD (pH = 7.4): -0.8713741
• Log P: -0.8680617
• 摩尔折射率: 80.7974 cm^3
• 极化性: 29.937576 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.18
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4