3-[2-(3,4-dihydroxyphenyl)ethyl]-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 217987
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCc1cc(c(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1O)CCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N2O3/c1-11-18-14-5-3-2-4-13(14)17(22)19(11)9-8-12-6-7-15(20)16(21)10-12/h2-7,10,20-21H,8-9H2,1H3
• InChIKey: CRTLOXLLWAYOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylquinazolin-4-one

登记号

• PubChem SID: 164273897
• PubChem CID: 287746

理论计算性质

• Acid pKa: 9.286852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3995526
• LogD (pH = 7.4): 2.397515
• Log P: 2.4031203
• 摩尔折射率: 85.616 cm^3
• 极化性: 31.311312 Å^3
• 极化表面积: 73.13 Å^2
• 可自由旋转的化学键: 3
• 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