3-(2-hydroxyethyl)-6,7-dimethoxy-1-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 225078
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: n1(c(=O)n(c2c(c1=O)cc(c(c2)OC)OC)CC(=C)C)CCO
• Canonical SMILES: OCCn1c(=O)c2cc(OC)c(cc2n(c1=O)CC(=C)C)OC
• InChI: InChI=1S/C16H20N2O5/c1-10(2)9-18-12-8-14(23-4)13(22-3)7-11(12)15(20)17(5-6-19)16(18)21/h7-8,19H,1,5-6,9H2,2-4H3
• InChIKey: LOXPVTSYRNNZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-6,7-dimethoxy-1-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-(2-hydroxyethyl)-6,7-dimethoxy-1-(2-methylprop-2-en-1-yl)quinazoline-2,4-dione

登记号

• PubChem SID: 164280988
• PubChem CID: 56723660

理论计算性质

• Acid pKa: 15.551569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80385625
• LogD (pH = 7.4): 0.80385625
• Log P: 0.80385625
• 摩尔折射率: 84.4521 cm^3
• 极化性: 32.001602 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6
• 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