6-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)hexanoic acid

• ChemBase编号: 122076
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCCCCC(=O)O
• Canonical SMILES: CCn1cc(C(=O)NCCCCCC(=O)O)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C19H22N2O6/c1-2-21-10-13(19(25)20-7-5-3-4-6-17(22)23)18(24)12-8-15-16(9-14(12)21)27-11-26-15/h8-10H,2-7,11H2,1H3,(H,20,25)(H,22,23)
• InChIKey: LEMZIFZTPWXQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)hexanoic acid
• IUPAC传统名: 6-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)hexanoic acid
• 别名: 6-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)hexanoic acid

登记号

• PubChem SID: 162216429
• PubChem CID: 8022646

理论计算性质

• Acid pKa: 4.3819585
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5143985
• LogD (pH = 7.4): -1.239187
• Log P: 1.6626749
• 摩尔折射率: 97.3032 cm^3
• 极化性: 36.92629 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 8
• 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