N'-(2,4-dimethylphenyl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanediamide

• ChemBase编号: 427415
• 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)C(NC(=O)CC(=O)Nc1c(cc(cc1)C)C)C
• Canonical SMILES: O=C(NC(c1[nH]c2c(n1)cc(cc2)C)C)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-12-5-7-16(14(3)9-12)23-20(27)11-19(26)22-15(4)21-24-17-8-6-13(2)10-18(17)25-21/h5-10,15H,11H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: TUOVFPDIWMYHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 11.648321
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4684591
• LogD (pH = 7.4): 3.7085907
• Log P: 3.7128441
• 摩尔折射率: 106.4516 cm^3
• 极化性: 41.14518 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5