N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 417864
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C17H18N4O2/c1-12-9-16(22)21(14-6-4-3-5-13(12)14)11-17(23)20(2)10-15-18-7-8-19-15/h3-9H,10-11H2,1-2H3,(H,18,19)
• InChIKey: ZTKFXPYXOIZVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(4-methyl-2-oxoquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.606323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07221431
• LogD (pH = 7.4): 0.5334441
• Log P: 0.5581654
• 摩尔折射率: 87.2717 cm^3
• 极化性: 32.977177 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.17
• LOG S: -2.46
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4