3-(3-hydroxy-3-methylbutyl)-N-(1H-imidazol-2-ylmethyl)benzamide

• ChemBase编号: 574363
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c([nH]cc1)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1ncc[nH]1
• InChI: InChI=1S/C16H21N3O2/c1-16(2,21)7-6-12-4-3-5-13(10-12)15(20)19-11-14-17-8-9-18-14/h3-5,8-10,21H,6-7,11H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: AXTOTUJYZXWVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(1H-imidazol-2-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(1H-imidazol-2-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(1H-imidazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.610482
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7564684
• LogD (pH = 7.4): 1.3647405
• Log P: 1.3897635
• 摩尔折射率: 82.1564 cm^3
• 极化性: 31.159073 Å^3
• 极化表面积: 78.01 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: 0.77
• LOG S: -1.95
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6