(3E)-3-[(2E)-1-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-ylidene]-1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase编号: 191172
• 分子式: C19H15NO4
• 平均质量: 321.3267
• 单一同位素质量: 321.10010797
• SMILES: C\1(=C(/C=C/c2ccc(cc2)OC)\O)/C(=O)Nc2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=C/1\C(=O)Nc2c(C1=O)cccc2)/O
• InChI: InChI=1S/C19H15NO4/c1-24-13-9-6-12(7-10-13)8-11-16(21)17-18(22)14-4-2-3-5-15(14)20-19(17)23/h2-11,21H,1H3,(H,20,23)/b11-8+,17-16+
• InChIKey: BRTGXKGCVACIMY-USZUYCLASA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-[(2E)-1-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-ylidene]-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC传统名: (3E)-3-[(2E)-1-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-ylidene]-1H-quinoline-2,4-dione

登记号

• PubChem SID: 164247082
• PubChem CID: 54682378

理论计算性质

• Acid pKa: 7.5050654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2830522
• LogD (pH = 7.4): 3.0356216
• Log P: 3.287322
• 摩尔折射率: 93.8447 cm^3
• 极化性: 34.216255 Å^3
• 极化表面积: 75.63 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