N-[3-(4-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 607141
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: N1(C(=O)C2CCOCC2)C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCOCC1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O3/c24-19-8-6-16(7-9-19)18-3-1-4-20(15-18)25-22(27)21-5-2-12-26(21)23(28)17-10-13-29-14-11-17/h1,3-4,6-9,15,17,21H,2,5,10-14H2,(H,25,27)
• InChIKey: FVSJDNVJEUCQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.218157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1580355
• LogD (pH = 7.4): 3.1580353
• Log P: 3.1580358
• 摩尔折射率: 110.0108 cm^3
• 极化性: 42.815853 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4