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

• ChemBase编号: 509470
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(n(ccn1)C)CN1C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1Cc1nccn1C
• InChI: InChI=1S/C23H26N4O2/c1-26-15-13-24-22(26)16-27-14-5-8-21(27)23(28)25-20-7-4-3-6-19(20)17-9-11-18(29-2)12-10-17/h3-4,6-7,9-13,15,21H,5,8,14,16H2,1-2H3,(H,25,28)
• InChIKey: BIAJYIJOWMDYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]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): 2.1909084
• LogD (pH = 7.4): 3.070816
• Log P: 3.1126082
• 摩尔折射率: 115.0268 cm^3
• 极化性: 45.021095 Å^3
• 极化表面积: 59.39 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: 2.22
• LOG S: -3.7
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5