4-hydroxy-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 182109
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)cccc2)NCC1CCCO1
• InChI: InChI=1S/C15H16N2O4/c18-13-10-5-1-2-6-11(10)17-15(20)12(13)14(19)16-8-9-4-3-7-21-9/h1-2,5-6,9H,3-4,7-8H2,(H,16,19)(H2,17,18,20)
• InChIKey: FDEMXJQNTOXLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 4-hydroxy-2-oxo-N-(oxolan-2-ylmethyl)-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164238019
• PubChem CID: 54690845

理论计算性质

• Acid pKa: 6.3407483
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2077125
• LogD (pH = 7.4): -0.8221134
• Log P: 0.26616102
• 摩尔折射率: 78.2194 cm^3
• 极化性: 29.027794 Å^3
• 极化表面积: 87.66 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