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

• ChemBase编号: 192652
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2c(=O)[nH]c3c(c2O)CCCC3)ccc1OC
• InChI: InChI=1S/C19H22N2O5/c1-25-14-8-7-11(9-15(14)26-2)10-20-18(23)16-17(22)12-5-3-4-6-13(12)21-19(16)24/h7-9H,3-6,10H2,1-2H3,(H,20,23)(H2,21,22,24)
• InChIKey: JHHCBSDNQUSNGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248562
• PubChem CID: 54678157

理论计算性质

• Acid pKa: 7.375489
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.97400737
• LogD (pH = 7.4): 0.6663894
• Log P: 0.9797546
• 摩尔折射率: 97.6937 cm^3
• 极化性: 36.755173 Å^3
• 极化表面积: 96.89 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