methyl 2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetate

• ChemBase编号: 119787
• 分子式: C11H10N2O4
• 平均质量: 234.2081
• 单一同位素质量: 234.06405681
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O4/c1-17-9(14)6-13-10(15)7-4-2-3-5-8(7)12-11(13)16/h2-5H,6H2,1H3,(H,12,16)
• InChIKey: UFCFVAWWNKSOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetate
• IUPAC传统名: methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate
• 别名: methyl 2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)acetate

登记号

• PubChem SID: 162108227
• PubChem CID: 906854

理论计算性质

• Acid pKa: 11.384935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2445005
• LogD (pH = 7.4): 1.2444583
• Log P: 1.244501
• 摩尔折射率: 59.5265 cm^3
• 极化性: 21.873434 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true