N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 558991
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)c(nco1)C
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ocnc1C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H20FN3O3/c1-14-20(29-13-24-14)22(28)26-11-3-6-19(26)21(27)25-18-5-2-4-16(12-18)15-7-9-17(23)10-8-15/h2,4-5,7-10,12-13,19H,3,6,11H2,1H3,(H,25,27)
• InChIKey: ALSUGJCHKKXPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.209951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.584467
• LogD (pH = 7.4): 2.5844665
• Log P: 2.5844672
• 摩尔折射率: 107.109 cm^3
• 极化性: 40.790833 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.79
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4