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

• ChemBase编号: 802475
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: C1C(=O)Cc2nc(nc(c2C1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1nc(C)nc2c1CCC(=O)C2
• InChI: InChI=1S/C11H12N2O3/c1-6-12-9-5-7(14)3-4-8(9)10(13-6)11(15)16-2/h3-5H2,1-2H3
• InChIKey: GBIZRGYQAUWRQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 12.254246
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3130523
• LogD (pH = 7.4): 1.3130496
• Log P: 1.3130556
• 摩尔折射率: 56.7516 cm^3
• 极化性: 21.504587 Å^3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%