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

• ChemBase编号: 355900
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: N1(C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCCC1C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H23FN2O3/c24-18-8-6-16(7-9-18)17-3-1-4-19(13-17)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: NSVYGVLCDUPGMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.113423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9136115
• LogD (pH = 7.4): 3.294541
• Log P: 3.447507
• 摩尔折射率: 110.6858 cm^3
• 极化性: 42.872345 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: -4.34
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6