4-hydroxy-2-oxo-N-(1-phenylethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 192458
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NC(c1ccccc1)C
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)CCCC2)NC(c1ccccc1)C
• InChI: InChI=1S/C18H20N2O3/c1-11(12-7-3-2-4-8-12)19-17(22)15-16(21)13-9-5-6-10-14(13)20-18(15)23/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,19,22)(H2,20,21,23)
• InChIKey: NDTMLIICLTYYID-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248368
• PubChem CID: 54678415

理论计算性质

• Acid pKa: 7.8859034
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.709889
• LogD (pH = 7.4): 1.5889447
• Log P: 1.7116722
• 摩尔折射率: 89.1861 cm^3
• 极化性: 33.523315 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 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