1-cyclohexanecarbonyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 824312
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2noc(c2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1CCCN1C(=O)C1CCCCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)11-17-12-16(22-26-17)13-21-19(24)18-9-6-10-23(18)20(25)15-7-4-3-5-8-15/h12,14-15,18H,3-11,13H2,1-2H3,(H,21,24)
• InChIKey: RLTCROCHRUYUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[(5-isobutylisoxazol-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.407155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6671968
• LogD (pH = 7.4): 2.667198
• Log P: 2.6671984
• 摩尔折射率: 99.907 cm^3
• 极化性: 38.51903 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.11
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6