N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase编号: 194073
• 分子式: C19H26ClN3O5
• 平均质量: 411.87984
• 单一同位素质量: 411.15609863
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCC1N(CCC1)CC.Cl
• Canonical SMILES: CCN1CCCC1CNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC.Cl
• InChI: InChI=1S/C19H25N3O5.ClH/c1-4-22-7-5-6-11(22)10-20-18(24)16-17(23)12-8-14(26-2)15(27-3)9-13(12)21-19(16)25;/h8-9,11H,4-7,10H2,1-3H3,(H,20,24)(H2,21,23,25);1H
• InChIKey: HVZFRSUHXSDLFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249983
• PubChem CID: 54736682

理论计算性质

• Acid pKa: 6.352293
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3613644
• LogD (pH = 7.4): -1.5718796
• Log P: -1.5845138
• 摩尔折射率: 102.87 cm^3
• 极化性: 38.58235 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