1-cyclopropyl-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 379547
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc(on2)CC(C)C)C)C1)C1CC1
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)C1CC(=O)N(C1)C1CC1)C)C
• InChI: InChI=1S/C16H24N4O3/c1-10(2)6-14-17-13(18-23-14)9-19(3)16(22)11-7-15(21)20(8-11)12-4-5-12/h10-12H,4-9H2,1-3H3
• InChIKey: JUIPCODJMSAOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79894334
• LogD (pH = 7.4): 0.79894346
• Log P: 0.79894346
• 摩尔折射率: 85.0239 cm^3
• 极化性: 32.178795 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.48
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6