N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-N'-phenylethanediamide

• ChemBase编号: 741417
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)C(=O)Nc1ccccc1)C
• Canonical SMILES: O=C(C(=O)NCc1ccc2c(c1)[nH]c(n2)C)Nc1ccccc1
• InChI: InChI=1S/C17H16N4O2/c1-11-19-14-8-7-12(9-15(14)20-11)10-18-16(22)17(23)21-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,22)(H,19,20)(H,21,23)
• InChIKey: DZOKAXRWJLFQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-N'-phenylethanediamide
• IUPAC传统名: N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-N'-phenylethanediamide
• 别名: N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-N'-phenylethanediamide

理论计算性质

JChem

• Acid pKa: 11.216472
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.94238746
• LogD (pH = 7.4): 1.6884481
• Log P: 1.7210798
• 摩尔折射率: 87.3986 cm^3
• 极化性: 33.924156 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: 1.59
• LOG S: -2.81
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4