N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 387124
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C21H24N4O2/c1-13-4-7-16(8-5-13)23-20(27)12-19(26)22-11-10-18-24-17-9-6-14(2)15(3)21(17)25-18/h4-9H,10-12H2,1-3H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: PYLWVXOLLFTZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[2-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.335558
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.709026
• LogD (pH = 7.4): 3.3581629
• Log P: 3.3810928
• 摩尔折射率: 106.6571 cm^3
• 极化性: 41.14506 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.37
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6