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

• ChemBase编号: 387865
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(no1)C1CCCCC1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C17H24N4O3/c22-15-8-12(10-21(15)13-6-7-13)17(23)18-9-14-19-16(20-24-14)11-4-2-1-3-5-11/h11-13H,1-10H2,(H,18,23)
• InChIKey: OLMWJDISQSJSNC-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-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.60889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1621313
• LogD (pH = 7.4): 1.1621289
• Log P: 1.1621314
• 摩尔折射率: 87.5529 cm^3
• 极化性: 33.294495 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: 0.29
• LOG S: -3.18
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5