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

• ChemBase编号: 119781
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C12H12N2O4/c1-18-10(15)6-7-14-11(16)8-4-2-3-5-9(8)13-12(14)17/h2-5H,6-7H2,1H3,(H,13,17)
• InChIKey: QCXFSVRWBCAHKW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107911
• PubChem CID: 16394703

理论计算性质

• Acid pKa: 11.427137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4815133
• LogD (pH = 7.4): 1.481475
• Log P: 1.4815137
• 摩尔折射率: 64.2259 cm^3
• 极化性: 23.696108 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true