3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}propanamide

• ChemBase编号: 824810
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(c(onc1C)C)CCC(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1ccc(cc1)F)CCc1c(C)noc1C
• InChI: InChI=1S/C20H24FN3O3/c1-13-18(14(2)27-23-13)7-8-19(25)22-17-11-20(26)24(12-17)10-9-15-3-5-16(21)6-4-15/h3-6,17H,7-12H2,1-2H3,(H,22,25)
• InChIKey: GBMDCGLBAVUPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.760567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5672032
• LogD (pH = 7.4): 1.5672563
• Log P: 1.567257
• 摩尔折射率: 99.5535 cm^3
• 极化性: 37.416336 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: 2.11
• LOG S: -4.01
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7