1-(1H-imidazol-4-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 849796
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1Cc1c[nH]cn1
• InChI: InChI=1S/C22H24N4O2/c1-28-18-10-8-16(9-11-18)19-5-2-3-6-20(19)25-22(27)21-7-4-12-26(21)14-17-13-23-15-24-17/h2-3,5-6,8-11,13,15,21H,4,7,12,14H2,1H3,(H,23,24)(H,25,27)
• InChIKey: JWLGGDLEBQNAKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.714531
• LogD (pH = 7.4): 2.8217585
• Log P: 2.8972375
• 摩尔折射率: 110.2809 cm^3
• 极化性: 43.258144 Å^3
• 极化表面积: 70.25 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: 2.2
• LOG S: -3.27
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5