2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[(4-hydroxyphenyl)carbamoyl]methyl}acetamide

• ChemBase编号: 221464
• 分子式: C20H20N4O6
• 平均质量: 412.396
• 单一同位素质量: 412.13828438
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)Nc1ccc(cc1)O
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)Nc1ccc(cc1)O
• InChI: InChI=1S/C20H20N4O6/c1-29-16-7-14-15(8-17(16)30-2)22-11-24(20(14)28)10-19(27)21-9-18(26)23-12-3-5-13(25)6-4-12/h3-8,11,25H,9-10H2,1-2H3,(H,21,27)(H,23,26)
• InChIKey: CGQRILDQPVJKNV-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-{[(4-hydroxyphenyl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-{[(4-hydroxyphenyl)carbamoyl]methyl}acetamide

登记号

• PubChem SID: 164277374
• PubChem CID: 29147410

理论计算性质

• Acid pKa: 9.446606
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.13594986
• LogD (pH = 7.4): 0.13264678
• Log P: 0.13651197
• 摩尔折射率: 109.8688 cm^3
• 极化性: 40.105686 Å^3
• 极化表面积: 129.56 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