4-(4-ethoxy-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)butanamide

• ChemBase编号: 613003
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c([nH]cc1)CNC(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C17H23N3O2/c1-3-22-15-8-7-14(11-13(15)2)5-4-6-17(21)20-12-16-18-9-10-19-16/h7-11H,3-6,12H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: OJSPELLQCRLEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.558869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6751592
• LogD (pH = 7.4): 2.2835543
• Log P: 2.3085926
• 摩尔折射率: 86.4339 cm^3
• 极化性: 33.27303 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.28
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8