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

• ChemBase编号: 189650
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(c(c2c(nc1)ccc(c2)OC)NCCCO)C(=O)OCC
• Canonical SMILES: OCCCNc1c(cnc2c1cc(OC)cc2)C(=O)OCC
• InChI: InChI=1S/C16H20N2O4/c1-3-22-16(20)13-10-18-14-6-5-11(21-2)9-12(14)15(13)17-7-4-8-19/h5-6,9-10,19H,3-4,7-8H2,1-2H3,(H,17,18)
• InChIKey: VQNPEBYTPKIISN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245560
• PubChem CID: 1568513

理论计算性质

• Acid pKa: 15.933136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8503629
• LogD (pH = 7.4): 1.7553861
• Log P: 1.82615
• 摩尔折射率: 84.5679 cm^3
• 极化性: 33.000786 Å^3
• 极化表面积: 80.68 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