N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 417463
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C20H24FN3O3/c1-13(2)9-16-10-18(27-23-16)20(26)22-17-11-19(25)24(12-17)8-7-14-3-5-15(21)6-4-14/h3-6,10,13,17H,7-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: LVENCWWDPFWVAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-isobutylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.573889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2950854
• LogD (pH = 7.4): 2.2950606
• Log P: 2.2950864
• 摩尔折射率: 99.4054 cm^3
• 极化性: 37.293407 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.51
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7