N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 582911
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)C1)CC)C1CCCCC1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C16H24N4O3/c1-2-20-10-12(8-14(20)21)16(22)17-9-13-18-15(19-23-13)11-6-4-3-5-7-11/h11-12H,2-10H2,1H3,(H,17,22)
• InChIKey: QCLYWIQECWXCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.63504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0761315
• LogD (pH = 7.4): 1.0761292
• Log P: 1.0761316
• 摩尔折射率: 85.0903 cm^3
• 极化性: 32.17821 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.93
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5