ethyl 4-[(2-hydroxyethyl)amino]-6-methoxyquinoline-3-carboxylate

• ChemBase编号: 189565
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c1(c(c2c(nc1)ccc(c2)OC)NCCO)C(=O)OCC
• Canonical SMILES: OCCNc1c(cnc2c1cc(OC)cc2)C(=O)OCC
• InChI: InChI=1S/C15H18N2O4/c1-3-21-15(19)12-9-17-13-5-4-10(20-2)8-11(13)14(12)16-6-7-18/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,16,17)
• InChIKey: GGFUURYMMCWQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-hydroxyethyl)amino]-6-methoxyquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-[(2-hydroxyethyl)amino]-6-methoxyquinoline-3-carboxylate
• 别名: ethyl 4-[(2-hydroxyethyl)amino]-6-methoxyquinoline-3-carboxylate

登记号

• CAS号: 370841-36-4
• MDL号: MFCD02730448
• PubChem SID: 164245475
• PubChem CID: 1568511

理论计算性质

• Acid pKa: 15.58835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80022156
• LogD (pH = 7.4): 1.6981033
• Log P: 1.7661903
• 摩尔折射率: 79.7025 cm^3
• 极化性: 31.160856 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7
• 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