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

• ChemBase编号: 221846
• 分子式: C20H19N3O6
• 平均质量: 397.38136
• 单一同位素质量: 397.12738534
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H19N3O6/c1-27-16-8-14-15(9-17(16)28-2)21-11-23(19(14)25)10-18(24)22-13-6-4-12(5-7-13)20(26)29-3/h4-9,11H,10H2,1-3H3,(H,22,24)
• InChIKey: NBQJWVKSHCIRQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277756
• PubChem CID: 29148412

理论计算性质

• Acid pKa: 12.129407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5483228
• LogD (pH = 7.4): 1.548823
• Log P: 1.5488375
• 摩尔折射率: 107.1097 cm^3
• 极化性: 39.003944 Å^3
• 极化表面积: 106.53 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