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

• ChemBase编号: 193864
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)CC(=O)OCCC(C)C
• Canonical SMILES: CC(CCOC(=O)Cc1c(O)c2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C17H21NO4/c1-11(2)8-9-22-15(19)10-13-16(20)12-6-4-5-7-14(12)18(3)17(13)21/h4-7,11,20H,8-10H2,1-3H3
• InChIKey: WVPZWEYRCLHZRS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249774
• PubChem CID: 54676451

理论计算性质

• Acid pKa: 7.2275953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9763057
• LogD (pH = 7.4): 1.5895741
• Log P: 1.984351
• 摩尔折射率: 84.1022 cm^3
• 极化性: 32.2682 Å^3
• 极化表面积: 66.84 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