N-[4-(3-fluorophenyl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 724561
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H23FN2O3/c24-18-4-1-3-17(13-18)16-6-8-19(9-7-16)25-23(28)22-5-2-12-26(22)14-20-10-11-21(15-27)29-20/h1,3-4,6-11,13,22,27H,2,5,12,14-15H2,(H,25,28)
• InChIKey: LTBSBAQCCUHNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-{[5-(hydroxymethyl)-2-furyl]methyl}prolinamide

理论计算性质

JChem

• Acid pKa: 13.166178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0117123
• LogD (pH = 7.4): 3.3224976
• Log P: 3.447507
• 摩尔折射率: 110.6858 cm^3
• 极化性: 42.873726 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.21
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6