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

• ChemBase编号: 192015
• 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)NCCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)CCCC2)NCCc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c21-16-13-8-4-5-9-14(13)20-18(23)15(16)17(22)19-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,19,22)(H2,20,21,23)
• InChIKey: QSXHIPCSAYXQJI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247925
• PubChem CID: 54682394

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 7.867984
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5819
• LogD (pH = 7.4): 1.45655
• Log P: 1.5837584
• 摩尔折射率: 89.5223 cm^3
• 极化性: 33.52576 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds