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

• ChemBase编号: 221356
• 分子式: C21H23N3O6
• 平均质量: 413.42382
• 单一同位素质量: 413.15868547
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23N3O6/c1-27-16-6-5-13(7-17(16)28-2)10-22-20(25)11-24-12-23-15-9-19(30-4)18(29-3)8-14(15)21(24)26/h5-9,12H,10-11H2,1-4H3,(H,22,25)
• InChIKey: BWDISKIXUMRGFX-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-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164277266
• PubChem CID: 29147152

理论计算性质

• Acid pKa: 14.305699
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.93640924
• LogD (pH = 7.4): 0.9369162
• Log P: 0.93692267
• 摩尔折射率: 111.065 cm^3
• 极化性: 41.450512 Å^3
• 极化表面积: 98.69 Å^2
• 可自由旋转的化学键: 8
• 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