N-heptyl-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 193926
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCCCCC
• Canonical SMILES: CCCCCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H26N2O5/c1-4-5-6-7-8-9-20-18(23)16-17(22)12-10-14(25-2)15(26-3)11-13(12)21-19(16)24/h10-11H,4-9H2,1-3H3,(H,20,23)(H2,21,22,24)
• InChIKey: HSKXWFTZDRCVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-heptyl-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-heptyl-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164249836
• PubChem CID: 54678153

理论计算性质

• Acid pKa: 6.2505927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1189513
• LogD (pH = 7.4): 1.0196549
• Log P: 2.1898344
• 摩尔折射率: 100.5677 cm^3
• 极化性: 37.77117 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 9
• 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