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

• ChemBase编号: 401776
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(noc(c1)CC(C)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C20H24FN3O3/c1-13(2)9-17-11-18(23-27-17)20(26)22-16-10-19(25)24(12-16)8-7-14-3-5-15(21)6-4-14/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,22,26)
• InChIKey: NJLBIKZELBYDBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.506975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6511133
• LogD (pH = 7.4): 2.6511104
• Log P: 2.6511133
• 摩尔折射率: 99.6112 cm^3
• 极化性: 37.295704 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: 2.06
• LOG S: -3.68
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7