N-(3-ethyl-4-hydroxy-2-methylquinolin-6-yl)acetamide

• ChemBase编号: 183235
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c12c(c(c(nc1ccc(c2)NC(=O)C)C)CC)O
• Canonical SMILES: CCc1c(C)nc2c(c1O)cc(cc2)NC(=O)C
• InChI: InChI=1S/C14H16N2O2/c1-4-11-8(2)15-13-6-5-10(16-9(3)17)7-12(13)14(11)18/h5-7H,4H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: IDTIDICFFKDZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-hydroxy-2-methylquinolin-6-yl)acetamide
• IUPAC传统名: N-(3-ethyl-4-hydroxy-2-methylquinolin-6-yl)acetamide

登记号

• PubChem SID: 164239145
• PubChem CID: 928261

理论计算性质

• Acid pKa: 11.034425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.150689
• LogD (pH = 7.4): 2.1542587
• Log P: 2.1544058
• 摩尔折射率: 71.0569 cm^3
• 极化性: 27.795856 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds