1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 451608
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(n(ccn1)CC)CN1C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1Cc1nccn1CC
• InChI: InChI=1S/C24H28N4O2/c1-3-27-16-14-25-23(27)17-28-15-6-9-22(28)24(29)26-21-8-5-4-7-20(21)18-10-12-19(30-2)13-11-18/h4-5,7-8,10-14,16,22H,3,6,9,15,17H2,1-2H3,(H,26,29)
• InChIKey: WFHICTZEELAYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(4'-methoxy-2-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.797094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.533542
• LogD (pH = 7.4): 3.426662
• Log P: 3.4694161
• 摩尔折射率: 119.7754 cm^3
• 极化性: 46.866116 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5