2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 221416
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C20H21N3O5/c1-27-17-9-15-16(10-18(17)28-2)22-12-23(20(15)26)11-19(25)21-8-7-13-3-5-14(24)6-4-13/h3-6,9-10,12,24H,7-8,11H2,1-2H3,(H,21,25)
• InChIKey: STJCCKKOJUXCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164277326
• PubChem CID: 29147301

理论计算性质

• Acid pKa: 9.504584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2368051
• LogD (pH = 7.4): 1.2339743
• Log P: 1.2373611
• 摩尔折射率: 104.8745 cm^3
• 极化性: 38.83904 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 7
• 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