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

• ChemBase编号: 221707
• 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)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H21N3O5/c1-26-14-6-4-13(5-7-14)10-21-19(24)11-23-12-22-16-9-18(28-3)17(27-2)8-15(16)20(23)25/h4-9,12H,10-11H2,1-3H3,(H,21,24)
• InChIKey: BXKLRBYFUYUNBO-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-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164277617
• PubChem CID: 29148034

理论计算性质

• Acid pKa: 14.369677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0940804
• LogD (pH = 7.4): 1.0945874
• Log P: 1.0945939
• 摩尔折射率: 104.6018 cm^3
• 极化性: 38.90643 Å^3
• 极化表面积: 89.46 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