1-cyclohexanecarbonyl-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 631847
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N(Cc2nc(on2)CCC)CC)CCC1
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C1CCCN1C(=O)C1CCCCC1)CC
• InChI: InChI=1S/C20H32N4O3/c1-3-9-18-21-17(22-27-18)14-23(4-2)20(26)16-12-8-13-24(16)19(25)15-10-6-5-7-11-15/h15-16H,3-14H2,1-2H3
• InChIKey: UNRWOOJJJTXZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.954456
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.865213
• LogD (pH = 7.4): 2.8652136
• Log P: 2.8652136
• 摩尔折射率: 103.6046 cm^3
• 极化性: 39.50493 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.01
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7