2-(1H-1,3-benzodiazol-1-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide

• ChemBase编号: 356599
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(cnc2c1cccc2)C(C(=O)N(Cc1ncc[nH]1)C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H17N5O/c1-11(15(21)19(2)9-14-16-7-8-17-14)20-10-18-12-5-3-4-6-13(12)20/h3-8,10-11H,9H2,1-2H3,(H,16,17)
• InChIKey: ZVOAKVLMNRBDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.607348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04563888
• LogD (pH = 7.4): 0.81968176
• Log P: 0.8495067
• 摩尔折射率: 78.9537 cm^3
• 极化性: 31.46491 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.82
• LOG S: -1.97
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4