N'-(3,5-dimethylphenyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanediamide

• ChemBase编号: 835517
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)CC(=O)Nc1cc(cc(c1)C)C)C
• Canonical SMILES: O=C(CC(=O)N(Cc1[nH]c2c(n1)cc(cc2)C)C)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H24N4O2/c1-13-5-6-17-18(10-13)24-19(23-17)12-25(4)21(27)11-20(26)22-16-8-14(2)7-15(3)9-16/h5-10H,11-12H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: NHEMEANVEQRQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 11.721504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.09575
• LogD (pH = 7.4): 3.3628418
• Log P: 3.3677561
• 摩尔折射率: 106.8544 cm^3
• 极化性: 41.14523 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 3.26
• LOG S: -4.64
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5