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

• ChemBase编号: 194404
• 分子式: C18H26ClN3O5
• 平均质量: 399.86914
• 单一同位素质量: 399.15609863
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC)CC.Cl
• InChI: InChI=1S/C18H25N3O5.ClH/c1-5-21(6-2)8-7-19-17(23)15-16(22)11-9-13(25-3)14(26-4)10-12(11)20-18(15)24;/h9-10H,5-8H2,1-4H3,(H,19,23)(H2,20,22,24);1H
• InChIKey: PPBOVDCFMBZSBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250314
• PubChem CID: 54686772

理论计算性质

• Acid pKa: 6.376884
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5260742
• LogD (pH = 7.4): -1.7227414
• Log P: -1.7184589
• 摩尔折射率: 100.4074 cm^3
• 极化性: 37.466446 Å^3
• 极化表面积: 100.13 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

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