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

• ChemBase编号: 191384
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C13H18N2O4/c16-7-3-6-14-12(18)10-11(17)8-4-1-2-5-9(8)15-13(10)19/h16H,1-7H2,(H,14,18)(H2,15,17,19)
• InChIKey: NSTPHFWWQWWRTB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247294
• PubChem CID: 54682385

理论计算性质

• Acid pKa: 7.8000145
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.0616927
• LogD (pH = 7.4): -1.2050197
• Log P: -1.0595182
• 摩尔折射率: 71.3124 cm^3
• 极化性: 26.462606 Å^3
• 极化表面积: 98.66 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