N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 190306
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2c(=O)[nH]c3c(c2O)cccc3)ccc1OC
• InChI: InChI=1S/C20H20N2O5/c1-26-15-8-7-12(11-16(15)27-2)9-10-21-19(24)17-18(23)13-5-3-4-6-14(13)22-20(17)25/h3-8,11H,9-10H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: LASRZHCDPFZTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164246216
• PubChem CID: 54686441

理论计算性质

• Acid pKa: 6.114753
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4511156
• LogD (pH = 7.4): 0.25038803
• Log P: 1.5453638
• 摩尔折射率: 102.2587 cm^3
• 极化性: 38.146793 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 6
• 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