N-[2-(ethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase编号: 194469
• 分子式: C16H22ClN3O5
• 平均质量: 371.81598
• 单一同位素质量: 371.1247985
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCNCC.Cl
• Canonical SMILES: CCNCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC.Cl
• InChI: InChI=1S/C16H21N3O5.ClH/c1-4-17-5-6-18-15(21)13-14(20)9-7-11(23-2)12(24-3)8-10(9)19-16(13)22;/h7-8,17H,4-6H2,1-3H3,(H,18,21)(H2,19,20,22);1H
• InChIKey: ZLDKKFWCHYBHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride
• IUPAC传统名: N-[2-(ethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide hydrochloride

登记号

• PubChem SID: 164250379
• PubChem CID: 54736688

理论计算性质

• Acid pKa: 6.2772174
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.0023623
• LogD (pH = 7.4): -2.2689621
• Log P: -2.2528145
• 摩尔折射率: 90.3641 cm^3
• 极化性: 33.80173 Å^3
• 极化表面积: 108.92 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds