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

• ChemBase编号: 194069
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H32N2O5/c1-4-5-6-7-8-9-10-11-12-23-21(26)19-20(25)15-13-17(28-2)18(29-3)14-16(15)24-22(19)27/h13-14H,4-12H2,1-3H3,(H,23,26)(H2,24,25,27)
• InChIKey: MJTCFFWUUDQIEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249979
• PubChem CID: 54682412

理论计算性质

• Acid pKa: 6.2505927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4526575
• LogD (pH = 7.4): 2.353361
• Log P: 3.5235405
• 摩尔折射率: 114.3707 cm^3
• 极化性: 43.279385 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 12
• 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