3-acetyl-6-chloro-1-hydroxy-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 181752
• 分子式: C12H10ClNO3
• 平均质量: 251.6657
• 单一同位素质量: 251.03492087
• SMILES: c1(c(n(c2c(c1=O)cc(cc2)Cl)O)C)C(=O)C
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(c(n2O)C)C(=O)C
• InChI: InChI=1S/C12H10ClNO3/c1-6-11(7(2)15)12(16)9-5-8(13)3-4-10(9)14(6)17/h3-5,17H,1-2H3
• InChIKey: RTAWRDPTHHQBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-6-chloro-1-hydroxy-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-acetyl-6-chloro-1-hydroxy-2-methylquinolin-4-one

登记号

• PubChem SID: 164237662
• PubChem CID: 698605

理论计算性质

• Acid pKa: 13.873563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2819905
• LogD (pH = 7.4): 2.2819905
• Log P: 2.2819905
• 摩尔折射率: 75.8667 cm^3
• 极化性: 24.207369 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 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