N-{2-[butyl(methyl)amino]ethyl}-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase编号: 194107
• 分子式: C19H28ClN3O5
• 平均质量: 413.89572
• 单一同位素质量: 413.17174869
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCN(CCCC)C.Cl
• Canonical SMILES: CCCCN(CCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC)C.Cl
• InChI: InChI=1S/C19H27N3O5.ClH/c1-5-6-8-22(2)9-7-20-18(24)16-17(23)12-10-14(26-3)15(27-4)11-13(12)21-19(16)25;/h10-11H,5-9H2,1-4H3,(H,20,24)(H2,21,23,25);1H
• InChIKey: BLARCMGWJKLPPA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250017
• PubChem CID: 54736683

理论计算性质

• Acid pKa: 6.2704415
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8471081
• LogD (pH = 7.4): -1.1141981
• Log P: -1.1189648
• 摩尔折射率: 104.7838 cm^3
• 极化性: 39.30055 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 9
• 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