3-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)propanoic acid

• ChemBase编号: 122075
• 分子式: C16H16N2O6
• 平均质量: 332.30804
• 单一同位素质量: 332.10083624
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCC(=O)O
• Canonical SMILES: CCn1cc(C(=O)NCCC(=O)O)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C16H16N2O6/c1-2-18-7-10(16(22)17-4-3-14(19)20)15(21)9-5-12-13(6-11(9)18)24-8-23-12/h5-7H,2-4,8H2,1H3,(H,17,22)(H,19,20)
• InChIKey: YNEPUNBYKXNTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)propanoic acid
• IUPAC传统名: 3-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)propanoic acid
• 别名: 3-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)propanoic acid

登记号

• PubChem SID: 162216428
• PubChem CID: 8022644

理论计算性质

• Acid pKa: 3.6171744
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3939912
• LogD (pH = 7.4): -2.852122
• Log P: 0.48487636
• 摩尔折射率: 83.3462 cm^3
• 极化性: 31.449795 Å^3
• 极化表面积: 105.17 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