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

• ChemBase编号: 194193
• 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)NCCN(C)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCCN(C)C.Cl
• InChI: InChI=1S/C16H21N3O5.ClH/c1-19(2)6-5-17-15(21)13-14(20)9-7-11(23-3)12(24-4)8-10(9)18-16(13)22;/h7-8H,5-6H2,1-4H3,(H,17,21)(H2,18,20,22);1H
• InChIKey: BOHXEJNDJFPKNC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250103
• PubChem CID: 54736685

理论计算性质

• Acid pKa: 6.274848
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0615435
• LogD (pH = 7.4): -2.3277874
• Log P: -2.353176
• 摩尔折射率: 90.9102 cm^3
• 极化性: 33.80173 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6
• 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