4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 191754
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C19H22N2O4/c1-25-13-8-6-12(7-9-13)10-11-20-18(23)16-17(22)14-4-2-3-5-15(14)21-19(16)24/h6-9H,2-5,10-11H2,1H3,(H,20,23)(H2,21,22,24)
• InChIKey: BFRZHIONYCPRSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164247664
• PubChem CID: 54677460

理论计算性质

• Acid pKa: 7.75112
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4236567
• LogD (pH = 7.4): 1.2660985
• Log P: 1.426087
• 摩尔折射率: 95.9855 cm^3
• 极化性: 36.054825 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds