3-(2-hydroxyethyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 225139
• 分子式: C13H16N2O5
• 平均质量: 280.27654
• 单一同位素质量: 280.10592162
• SMILES: n1(c(=O)n(c2c(c1=O)cc(c(c2)OC)OC)C)CCO
• Canonical SMILES: OCCn1c(=O)c2cc(OC)c(cc2n(c1=O)C)OC
• InChI: InChI=1S/C13H16N2O5/c1-14-9-7-11(20-3)10(19-2)6-8(9)12(17)15(4-5-16)13(14)18/h6-7,16H,4-5H2,1-3H3
• InChIKey: KXEMIMMWMMKJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-(2-hydroxyethyl)-6,7-dimethoxy-1-methylquinazoline-2,4-dione

登记号

• PubChem SID: 164281049
• PubChem CID: 56723707

理论计算性质

• Acid pKa: 15.551569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17075484
• LogD (pH = 7.4): -0.17075484
• Log P: -0.17075484
• 摩尔折射率: 71.0074 cm^3
• 极化性: 26.772095 Å^3
• 极化表面积: 79.31 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