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

• ChemBase编号: 194177
• 分子式: C17H24ClN3O5
• 平均质量: 385.84256
• 单一同位素质量: 385.14044856
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCN(C)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCCCN(C)C.Cl
• InChI: InChI=1S/C17H23N3O5.ClH/c1-20(2)7-5-6-18-16(22)14-15(21)10-8-12(24-3)13(25-4)9-11(10)19-17(14)23;/h8-9H,5-7H2,1-4H3,(H,18,22)(H2,19,21,23);1H
• InChIKey: SITSMBVZRFUMJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250087
• PubChem CID: 54736684

理论计算性质

• Acid pKa: 6.3301315
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1818328
• LogD (pH = 7.4): -2.4115355
• Log P: -2.399614
• 摩尔折射率: 95.7756 cm^3
• 极化性: 35.633457 Å^3
• 极化表面积: 100.13 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