N-(1H-imidazol-2-ylmethyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 667299
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c([nH]cc1)CNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C15H17N3O2/c1-11(2)10-20-13-5-3-12(4-6-13)15(19)18-9-14-16-7-8-17-14/h3-8H,1,9-10H2,2H3,(H,16,17)(H,18,19)
• InChIKey: TUZYQARFPBUJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(1H-imidazol-2-ylmethyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 12.611238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9103764
• LogD (pH = 7.4): 1.5186486
• Log P: 1.5436716
• 摩尔折射率: 76.8354 cm^3
• 极化性: 29.208744 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.03
• LOG S: -2.92
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6