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

• ChemBase编号: 729882
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)C1)C1CCCC1)C1CCCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C19H28N4O3/c24-17-10-14(12-23(17)15-8-4-5-9-15)19(25)20-11-16-21-18(22-26-16)13-6-2-1-3-7-13/h13-15H,1-12H2,(H,20,25)
• InChIKey: CXWOUOGPWBZODL-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-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-cyclopentyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.73516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0026097
• LogD (pH = 7.4): 2.0026078
• Log P: 2.0026097
• 摩尔折射率: 96.7549 cm^3
• 极化性: 36.95474 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: 1.42
• LOG S: -3.04
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5