2-hydroxy-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 354450
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(C(=O)N(Cc2ncc[nH]2)C)cc(n2cccc2)ccc1O
• Canonical SMILES: CN(C(=O)c1cc(ccc1O)n1cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H16N4O2/c1-19(11-15-17-6-7-18-15)16(22)13-10-12(4-5-14(13)21)20-8-2-3-9-20/h2-10,21H,11H2,1H3,(H,17,18)
• InChIKey: VTPAUZBFAMHZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-(pyrrol-1-yl)benzamide
• 别名: 2-hydroxy-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.254639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6280346
• LogD (pH = 7.4): 2.2276568
• Log P: 2.258361
• 摩尔折射率: 93.5575 cm^3
• 极化性: 31.83328 Å^3
• 极化表面积: 74.15 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: 2
• Log P: 0.85
• LOG S: -1.51
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4