N-[4-(3-fluorophenyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 569505
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN1C1CCOCC1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O2/c23-18-4-1-3-17(15-18)16-6-8-19(9-7-16)24-22(26)21-5-2-12-25(21)20-10-13-27-14-11-20/h1,3-4,6-9,15,20-21H,2,5,10-14H2,(H,24,26)
• InChIKey: CZEVABOVEHRQLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.306371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76814306
• LogD (pH = 7.4): 2.5406826
• Log P: 3.4713218
• 摩尔折射率: 105.4644 cm^3
• 极化性: 41.295444 Å^3
• 极化表面积: 41.57 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: 3.36
• LOG S: -3.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4