ethyl 2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]benzoate

• ChemBase编号: 221788
• 分子式: C21H21N3O6
• 平均质量: 411.40794
• 单一同位素质量: 411.14303541
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H21N3O6/c1-4-30-21(27)13-7-5-6-8-15(13)23-19(25)11-24-12-22-16-10-18(29-3)17(28-2)9-14(16)20(24)26/h5-10,12H,4,11H2,1-3H3,(H,23,25)
• InChIKey: DZFJPHRHOHNZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]benzoate
• IUPAC传统名: ethyl 2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]benzoate

登记号

• PubChem SID: 164277698
• PubChem CID: 29148258

理论计算性质

• Acid pKa: 11.74585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5551307
• LogD (pH = 7.4): 2.55562
• Log P: 2.5556455
• 摩尔折射率: 111.8583 cm^3
• 极化性: 40.835472 Å^3
• 极化表面积: 106.53 Å^2
• 可自由旋转的化学键: 8
• 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