N-[(1-methyl-1H-imidazol-2-yl)methyl]-N'-(4-methylphenyl)-N-propylpropanediamide

• ChemBase编号: 657949
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(ccn1)C)CN(C(=O)CC(=O)Nc1ccc(cc1)C)CCC
• Canonical SMILES: CCCN(C(=O)CC(=O)Nc1ccc(cc1)C)Cc1nccn1C
• InChI: InChI=1S/C18H24N4O2/c1-4-10-22(13-16-19-9-11-21(16)3)18(24)12-17(23)20-15-7-5-14(2)6-8-15/h5-9,11H,4,10,12-13H2,1-3H3,(H,20,23)
• InChIKey: IYLNWICOGWTZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N'-(4-methylphenyl)-N-propylpropanediamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N'-(4-methylphenyl)-N-propylpropanediamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N'-(4-methylphenyl)-N-propylmalonamide

理论计算性质

JChem

• Acid pKa: 13.144226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4904712
• LogD (pH = 7.4): 2.0215201
• Log P: 2.0391915
• 摩尔折射率: 94.9856 cm^3
• 极化性: 35.559235 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: 1.75
• LOG S: -3.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7