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

• ChemBase编号: 604622
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)C(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)NCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H20N4O2/c1-11-7-8-14(13(3)9-11)22-19(25)18(24)20-10-16-21-15-6-4-5-12(2)17(15)23-16/h4-9H,10H2,1-3H3,(H,20,24)(H,21,23)(H,22,25)
• InChIKey: XAEZULKLANBHFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.348064
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.980193
• LogD (pH = 7.4): 3.2074683
• Log P: 3.2114458
• 摩尔折射率: 97.4085 cm^3
• 极化性: 37.459087 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.23
• LOG S: -4.41
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4