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

• ChemBase编号: 511241
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(nc(on1)CN1CC(N2C(=O)CCC2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C14H21N5O3/c1-15-14(21)13-16-11(22-17-13)9-18-6-2-4-10(8-18)19-7-3-5-12(19)20/h10H,2-9H2,1H3,(H,15,21)
• InChIKey: VCWUZIFTHQTFDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.636045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95968455
• LogD (pH = 7.4): -0.47701854
• Log P: -0.4655735
• 摩尔折射率: 80.5766 cm^3
• 极化性: 29.93734 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: -0.46
• LOG S: -2.36
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4