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

• ChemBase编号: 441351
• 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)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)ncoc1C
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ncoc1C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H20FN3O3/c1-14-20(24-13-29-14)22(28)26-11-3-6-19(26)21(27)25-18-9-7-15(8-10-18)16-4-2-5-17(23)12-16/h2,4-5,7-10,12-13,19H,3,6,11H2,1H3,(H,25,27)
• InChIKey: OVPNFCFHXVQMKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1185074
• LogD (pH = 7.4): 3.118507
• Log P: 3.1185076
• 摩尔折射率: 107.4177 cm^3
• 极化性: 40.792828 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: -5.39
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4