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

• ChemBase编号: 119782
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C13H14N2O4/c1-19-11(16)7-4-8-15-12(17)9-5-2-3-6-10(9)14-13(15)18/h2-3,5-6H,4,7-8H2,1H3,(H,14,18)
• InChIKey: ONRPPFKNWMQMMV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162108226
• PubChem CID: 16394704

理论计算性质

• Acid pKa: 11.429149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7701745
• LogD (pH = 7.4): 1.7701364
• Log P: 1.770175
• 摩尔折射率: 68.9809 cm^3
• 极化性: 25.521536 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true