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

• ChemBase编号: 122069
• 分子式: C15H14N2O6
• 平均质量: 318.28146
• 单一同位素质量: 318.08518618
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCC(=O)O
• Canonical SMILES: CCn1cc(C(=O)NCC(=O)O)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C15H14N2O6/c1-2-17-6-9(15(21)16-5-13(18)19)14(20)8-3-11-12(4-10(8)17)23-7-22-11/h3-4,6H,2,5,7H2,1H3,(H,16,21)(H,18,19)
• InChIKey: YSOKVLTWXDZSLT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216422
• PubChem CID: 8022631

理论计算性质

• Acid pKa: 3.1602163
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0667667
• LogD (pH = 7.4): -3.204328
• Log P: 0.24786362
• 摩尔折射率: 78.6468 cm^3
• 极化性: 29.62845 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 4
• 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