N-[2-(4-methoxyphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 769283
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)Cc1cnc(nc1)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1Cc1cnc(nc1)C
• InChI: InChI=1S/C24H26N4O2/c1-17-25-14-18(15-26-17)16-28-13-5-8-23(28)24(29)27-22-7-4-3-6-21(22)19-9-11-20(30-2)12-10-19/h3-4,6-7,9-12,14-15,23H,5,8,13,16H2,1-2H3,(H,27,29)
• InChIKey: FJDAWYBZXQYSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-[(2-methyl-5-pyrimidinyl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 12.797153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.211097
• LogD (pH = 7.4): 3.418275
• Log P: 3.5116951
• 摩尔折射率: 119.137 cm^3
• 极化性: 46.423477 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.79
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5