2-(3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetic acid

• ChemBase编号: 250759
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)CC(=O)O)CC
• Canonical SMILES: CCn1c(=O)n(CC(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C12H12N2O4/c1-2-13-11(17)8-5-3-4-6-9(8)14(12(13)18)7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16)
• InChIKey: PPRDYIPEZAWAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetic acid
• IUPAC传统名: (3-ethyl-2,4-dioxoquinazolin-1-yl)acetic acid
• 别名: (3-ethyl-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)acetic acid

登记号

• MDL号: MFCD07686069
• PubChem SID: 164306669
• PubChem CID: 7131463

理论计算性质

• Acid pKa: 3.5784295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2466788
• LogD (pH = 7.4): -2.6809647
• Log P: 0.669481
• 摩尔折射率: 62.6219 cm^3
• 极化性: 23.456442 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.162

产品相关信息

• 纯度: 95%