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

• ChemBase编号: 226302
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(CC(=O)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C21H21NO5/c1-3-27-18(23)12-16(13-8-10-14(26-2)11-9-13)19-20(24)15-6-4-5-7-17(15)22-21(19)25/h4-11,16H,3,12H2,1-2H3,(H2,22,24,25)
• InChIKey: STBGTCTXOZFHKJ-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)-3-(4-methoxyphenyl)propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(4-methoxyphenyl)propanoate

登记号

• PubChem SID: 164282212
• PubChem CID: 71692254

理论计算性质

• Acid pKa: 7.1199417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5636137
• LogD (pH = 7.4): 2.1118653
• Log P: 2.5738952
• 摩尔折射率: 103.0205 cm^3
• 极化性: 38.853054 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 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