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

• ChemBase编号: 744085
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1CNCC1)CC
• Canonical SMILES: CCN(C(=O)C1CNCC1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C14H24N4O2/c1-4-18(14(19)11-5-6-15-8-11)9-12-16-13(20-17-12)7-10(2)3/h10-11,15H,4-9H2,1-3H3
• InChIKey: YLXJBXCENGRTFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1731474
• LogD (pH = 7.4): -1.7279934
• Log P: 1.1859341
• 摩尔折射率: 77.6411 cm^3
• 极化性: 29.48876 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.72
• LOG S: -1.86
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6