N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 372878
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(c(ncc1)C)CCC(NC(=O)CC(=O)Nc1ccc(cc1)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ccnc1C)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C23H26N4O2/c1-17-8-10-20(11-9-17)25-22(28)16-23(29)26-21(19-6-4-3-5-7-19)12-14-27-15-13-24-18(27)2/h3-11,13,15,21H,12,14,16H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: ALCCXTBCNJRCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.1663065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8946716
• LogD (pH = 7.4): 2.6626184
• Log P: 2.907531
• 摩尔折射率: 114.5546 cm^3
• 极化性: 43.310444 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.58
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8