2-methylpropyl 2-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acetate

• ChemBase编号: 194040
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)CC(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)Cc1c(O)c2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C16H19NO4/c1-10(2)9-21-14(18)8-12-15(19)11-6-4-5-7-13(11)17(3)16(12)20/h4-7,10,19H,8-9H2,1-3H3
• InChIKey: FVYVZVJJFANKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 2-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acetate
• IUPAC传统名: 2-methylpropyl 2-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)acetate

登记号

• PubChem SID: 164249950
• PubChem CID: 54682410

理论计算性质

• Acid pKa: 7.178383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6087354
• LogD (pH = 7.4): 1.1929812
• Log P: 1.6177361
• 摩尔折射率: 79.4242 cm^3
• 极化性: 30.431 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 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