N-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

• ChemBase编号: 225253
• 分子式: C23H24N2O6
• 平均质量: 424.44646
• 单一同位素质量: 424.1634365
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cn(CC)c3c(c2=O)cc2c(c3)OCO2)ccc1OC
• InChI: InChI=1S/C23H24N2O6/c1-4-25-12-16(22(26)15-10-20-21(11-17(15)25)31-13-30-20)23(27)24-8-7-14-5-6-18(28-2)19(9-14)29-3/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,24,27)
• InChIKey: OWOIFZSKQWPQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

登记号

• PubChem SID: 164281163
• PubChem CID: 56723791

理论计算性质

• Acid pKa: 14.597453
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.467671
• LogD (pH = 7.4): 2.467672
• Log P: 2.467672
• 摩尔折射率: 114.8562 cm^3
• 极化性: 43.616863 Å^3
• 极化表面积: 86.33 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