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

• ChemBase编号: 191422
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)CCCC2)NCCCc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c22-17-14-10-4-5-11-15(14)21-19(24)16(17)18(23)20-12-6-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,20,23)(H2,21,22,24)
• InChIKey: JFSLVWYCZSHXFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247332
• PubChem CID: 54676582

理论计算性质

• Acid pKa: 7.8419304
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.026352
• LogD (pH = 7.4): 1.8943523
• Log P: 2.028327
• 摩尔折射率: 94.1233 cm^3
• 极化性: 35.36559 Å^3
• 极化表面积: 78.43 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