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

• ChemBase编号: 192180
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C12H16N2O4/c15-6-5-13-11(17)9-10(16)7-3-1-2-4-8(7)14-12(9)18/h15H,1-6H2,(H,13,17)(H2,14,16,18)
• InChIKey: HJJOOFSNWXOOGG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248090
• PubChem CID: 54676280

理论计算性质

• Acid pKa: 7.7455034
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.1219395
• LogD (pH = 7.4): -1.2812048
• Log P: -1.119478
• 摩尔折射率: 66.447 cm^3
• 极化性: 24.635761 Å^3
• 极化表面积: 98.66 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