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

• ChemBase编号: 192104
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C18H20N2O4/c1-24-14-9-5-2-6-11(14)10-19-17(22)15-16(21)12-7-3-4-8-13(12)20-18(15)23/h2,5-6,9H,3-4,7-8,10H2,1H3,(H,19,22)(H2,20,21,23)
• InChIKey: IBWIAFTXEPWRCB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248014
• PubChem CID: 54679420

理论计算性质

• Acid pKa: 7.6924486
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1346462
• LogD (pH = 7.4): 0.95850015
• Log P: 1.1374259
• 摩尔折射率: 91.2305 cm^3
• 极化性: 34.216534 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 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