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

• ChemBase编号: 193912
• 分子式: C18H24ClN3O5
• 平均质量: 397.85326
• 单一同位素质量: 397.14044856
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCN1CCCC1.Cl
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCCN1CCCC1.Cl
• InChI: InChI=1S/C18H23N3O5.ClH/c1-25-13-9-11-12(10-14(13)26-2)20-18(24)15(16(11)22)17(23)19-5-8-21-6-3-4-7-21;/h9-10H,3-8H2,1-2H3,(H,19,23)(H2,20,22,24);1H
• InChIKey: IUIGBGXMCDTGOL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249822
• PubChem CID: 54736681

理论计算性质

• Acid pKa: 6.304195
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.677142
• LogD (pH = 7.4): -1.9217414
• Log P: -1.9507631
• 摩尔折射率: 98.4512 cm^3
• 极化性: 36.74951 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