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

• ChemBase编号: 802459
• 分子式: C10H10N2O3
• 平均质量: 206.198
• 单一同位素质量: 206.06914219
• SMILES: C1(=O)CCc2nc(ncc2C1)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc2c(n1)CCC(=O)C2
• InChI: InChI=1S/C10H10N2O3/c1-15-10(14)9-11-5-6-4-7(13)2-3-8(6)12-9/h5H,2-4H2,1H3
• InChIKey: PFHMLCNWVZWMDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 12.172899
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6548662
• LogD (pH = 7.4): 0.65485907
• Log P: 0.6548664
• 摩尔折射率: 52.1083 cm^3
• 极化性: 19.755798 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%