methyl 2-methoxy-7-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate

• ChemBase编号: 802476
• 分子式: C11H12N2O4
• 平均质量: 236.22398
• 单一同位素质量: 236.07970687
• SMILES: C1C(=O)Cc2nc(nc(c2C1)C(=O)OC)OC
• Canonical SMILES: COc1nc2CC(=O)CCc2c(n1)C(=O)OC
• InChI: InChI=1S/C11H12N2O4/c1-16-10(15)9-7-4-3-6(14)5-8(7)12-11(13-9)17-2/h3-5H2,1-2H3
• InChIKey: WKOIJGPYQMCVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methoxy-7-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate
• IUPAC传统名: methyl 2-methoxy-7-oxo-6,8-dihydro-5H-quinazoline-4-carboxylate
• 别名: METHYL 2-METHOXY-7-OXO-5,6,7,8-TETRAHYDROQUINAZOLINE-4-CARBOXYLATE

理论计算性质

• Acid pKa: 12.149966
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4190642
• LogD (pH = 7.4): 1.4190565
• Log P: 1.4190643
• 摩尔折射率: 58.5364 cm^3
• 极化性: 22.313677 Å^3
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%