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

• ChemBase编号: 609429
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: N1(C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCCC1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H26N2O3/c1-17-5-2-6-18(13-17)19-7-3-8-20(14-19)25-24(28)23-9-4-12-26(23)15-21-10-11-22(16-27)29-21/h2-3,5-8,10-11,13-14,23,27H,4,9,12,15-16H2,1H3,(H,25,28)
• InChIKey: DJBHLXNLJZCFHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.285617
• LogD (pH = 7.4): 3.6656575
• Log P: 3.8182263
• 摩尔折射率: 115.5106 cm^3
• 极化性: 45.010967 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: 4.09
• LOG S: -4.52
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6