N'-(2,4-dimethylphenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanediamide

• ChemBase编号: 736570
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)CC(=O)Nc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)CC(=O)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H24N4O2/c1-14-9-10-16(15(2)11-14)23-20(26)12-21(27)24(3)13-19-22-17-7-5-6-8-18(17)25(19)4/h5-11H,12-13H2,1-4H3,(H,23,26)
• InChIKey: DBYCDVDVOHPNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]propanediamide
• 别名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.168313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.984692
• LogD (pH = 7.4): 3.0766895
• Log P: 3.0780108
• 摩尔折射率: 106.7099 cm^3
• 极化性: 41.144028 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5