methyl 2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetate

• ChemBase编号: 222305
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H20N2O5/c1-26-18-9-8-13(10-19(18)27-2)17-11-15(21(25)22-12-20(24)28-3)14-6-4-5-7-16(14)23-17/h4-11H,12H2,1-3H3,(H,22,25)
• InChIKey: CFCABEFRDRDBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetate
• IUPAC传统名: methyl 2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetate

登记号

• PubChem SID: 164278215
• PubChem CID: 26796187

理论计算性质

• Acid pKa: 15.207424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5466158
• LogD (pH = 7.4): 2.5468247
• Log P: 2.5468273
• 摩尔折射率: 102.4987 cm^3
• 极化性: 42.05123 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 7
• 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