3-[(2Z)-3-chlorobut-2-en-1-yl]-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylic acid

• ChemBase编号: 198659
• 分子式: C15H14ClNO3
• 平均质量: 291.72956
• 单一同位素质量: 291.06622099
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)C(=O)O)C/C=C(\Cl)/C
• Canonical SMILES: C/C(=C/Cc1c(C)[nH]c2c(c1=O)cc(cc2)C(=O)O)/Cl
• InChI: InChI=1S/C15H14ClNO3/c1-8(16)3-5-11-9(2)17-13-6-4-10(15(19)20)7-12(13)14(11)18/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,19,20)/b8-3-
• InChIKey: KGYOYHPBTMZDKD-BAQGIRSFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2Z)-3-chlorobut-2-en-1-yl]-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylic acid
• IUPAC传统名: 3-[(2Z)-3-chlorobut-2-en-1-yl]-2-methyl-4-oxo-1H-quinoline-6-carboxylic acid

登记号

• PubChem SID: 164254569
• PubChem CID: 906059

理论计算性质

• Acid pKa: 4.142289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8063738
• LogD (pH = 7.4): 0.107891746
• Log P: 3.1798222
• 摩尔折射率: 82.3179 cm^3
• 极化性: 29.220852 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds