3-(2-hydroxyethyl)-1-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 225270
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)CC(=C)C)CCO
• Canonical SMILES: OCCn1c(=O)c2ccccc2n(c1=O)CC(=C)C
• InChI: InChI=1S/C14H16N2O3/c1-10(2)9-16-12-6-4-3-5-11(12)13(18)15(7-8-17)14(16)19/h3-6,17H,1,7-9H2,2H3
• InChIKey: IOQVDNZHHNZPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-1-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-(2-hydroxyethyl)-1-(2-methylprop-2-en-1-yl)quinazoline-2,4-dione

登记号

• PubChem SID: 164281180
• PubChem CID: 56723809

理论计算性质

• Acid pKa: 15.551569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1191988
• LogD (pH = 7.4): 1.1191988
• Log P: 1.1191988
• 摩尔折射率: 71.5257 cm^3
• 极化性: 26.915215 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds