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

• ChemBase编号: 189496
• 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)NCC(O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1NCC(O)C)cc(cc2)OC
• InChI: InChI=1S/C16H20N2O4/c1-4-22-16(20)13-9-17-14-6-5-11(21-3)7-12(14)15(13)18-8-10(2)19/h5-7,9-10,19H,4,8H2,1-3H3,(H,17,18)
• InChIKey: KQYPCANIUMRRTD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245406
• PubChem CID: 2791600

理论计算性质

• Acid pKa: 15.28276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2180508
• LogD (pH = 7.4): 2.115011
• Log P: 2.1827652
• 摩尔折射率: 84.1213 cm^3
• 极化性: 33.000736 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: Rare Derivatives of Natural Compounds