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

• ChemBase编号: 655555
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)CC(=O)Nc1c(C)cccc1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)cccc2)C)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H20N4O2/c1-12-7-3-4-8-14(12)21-18(25)11-17(24)20-13(2)19-22-15-9-5-6-10-16(15)23-19/h3-10,13H,11H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: XXDKUMQWTICMKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.38672
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5763924
• LogD (pH = 7.4): 2.684378
• Log P: 2.6860015
• 摩尔折射率: 96.3692 cm^3
• 极化性: 37.61671 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: 1.67
• LOG S: -3.08
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5