3-ethyl 6-methyl 4-[(3-hydroxypropyl)amino]quinoline-3,6-dicarboxylate

• ChemBase编号: 190696
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: c1(c(c2cc(C(=O)OC)ccc2nc1)NCCCO)C(=O)OCC
• Canonical SMILES: OCCCNc1c(cnc2c1cc(cc2)C(=O)OC)C(=O)OCC
• InChI: InChI=1S/C17H20N2O5/c1-3-24-17(22)13-10-19-14-6-5-11(16(21)23-2)9-12(14)15(13)18-7-4-8-20/h5-6,9-10,20H,3-4,7-8H2,1-2H3,(H,18,19)
• InChIKey: DYNJCRSJIBANHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl 6-methyl 4-[(3-hydroxypropyl)amino]quinoline-3,6-dicarboxylate
• IUPAC传统名: 3-ethyl 6-methyl 4-[(3-hydroxypropyl)amino]quinoline-3,6-dicarboxylate

登记号

• PubChem SID: 164246606
• PubChem CID: 1569312

理论计算性质

• Acid pKa: 15.933136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3994821
• LogD (pH = 7.4): 1.9695164
• Log P: 1.9872983
• 摩尔折射率: 90.13 cm^3
• 极化性: 34.919697 Å^3
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 9
• 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