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

• ChemBase编号: 221700
• 分子式: C20H21N3O6
• 平均质量: 399.39724
• 单一同位素质量: 399.14303541
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H21N3O6/c1-26-15-6-5-12(7-16(15)27-2)22-19(24)10-23-11-21-14-9-18(29-4)17(28-3)8-13(14)20(23)25/h5-9,11H,10H2,1-4H3,(H,22,24)
• InChIKey: ZROCUBPLRIDCOY-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)acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide

登记号

• PubChem SID: 164277610
• PubChem CID: 9292445

理论计算性质

• Acid pKa: 12.223376
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2295033
• LogD (pH = 7.4): 1.230005
• Log P: 1.230018
• 摩尔折射率: 108.0108 cm^3
• 极化性: 39.611355 Å^3
• 极化表面积: 98.69 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