N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 505178
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(n(ccn1)C)C(CNC(=O)c1cc(OCC(=C)C)ccc1)O
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCC(c1nccn1C)O
• InChI: InChI=1S/C17H21N3O3/c1-12(2)11-23-14-6-4-5-13(9-14)17(22)19-10-15(21)16-18-7-8-20(16)3/h4-9,15,21H,1,10-11H2,2-3H3,(H,19,22)
• InChIKey: BUBWJAAZCAKHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 13.174548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9376985
• LogD (pH = 7.4): 1.2815822
• Log P: 1.2892019
• 摩尔折射率: 87.7697 cm^3
• 极化性: 33.439476 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.43
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7