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

• ChemBase编号: 192763
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1c(=O)[nH]c2c(c1O)CCCC2)C
• InChI: InChI=1S/C14H20N2O3/c1-3-8(2)15-13(18)11-12(17)9-6-4-5-7-10(9)16-14(11)19/h8H,3-7H2,1-2H3,(H,15,18)(H2,16,17,19)
• InChIKey: JNNQHCUOKURCQA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248673
• PubChem CID: 54682400

理论计算性质

• Acid pKa: 7.9557476
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8650069
• LogD (pH = 7.4): 0.7599807
• Log P: 0.8665294
• 摩尔折射率: 73.8461 cm^3
• 极化性: 27.63571 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