ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-4-methylpentanoate

• ChemBase编号: 226270
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(CC(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)C(C)C
• InChI: InChI=1S/C17H21NO4/c1-4-22-14(19)9-12(10(2)3)15-16(20)11-7-5-6-8-13(11)18-17(15)21/h5-8,10,12H,4,9H2,1-3H3,(H2,18,20,21)
• InChIKey: OBYKODXIEBJZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-4-methylpentanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-4-methylpentanoate

登记号

• PubChem SID: 164282180
• PubChem CID: 71692228

理论计算性质

• Acid pKa: 7.3401213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.323126
• LogD (pH = 7.4): 1.9980848
• Log P: 2.3293505
• 摩尔折射率: 85.6119 cm^3
• 极化性: 32.268948 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 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