N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N'-(2,3-dimethylphenyl)-N-methylpropanediamide

• ChemBase编号: 787096
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(n(ccn1)Cc1ccccc1)CN(C(=O)CC(=O)Nc1c(c(ccc1)C)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CC(=O)N(Cc1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-17-8-7-11-20(18(17)2)25-22(28)14-23(29)26(3)16-21-24-12-13-27(21)15-19-9-5-4-6-10-19/h4-13H,14-16H2,1-3H3,(H,25,28)
• InChIKey: FLAAVBZNFNKCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N'-(2,3-dimethylphenyl)-N-methylpropanediamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-N'-(2,3-dimethylphenyl)-N-methylpropanediamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N'-(2,3-dimethylphenyl)-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 13.130248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8858442
• LogD (pH = 7.4): 3.3825574
• Log P: 3.3977556
• 摩尔折射率: 115.3668 cm^3
• 极化性: 43.231537 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.97
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7