2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 221801
• 分子式: C21H23N3O7
• 平均质量: 429.42322
• 单一同位素质量: 429.15360009
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2ncn(c(=O)c2cc1OC)CC(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H23N3O7/c1-27-15-8-13-14(9-16(15)28-2)22-11-24(21(13)26)10-19(25)23-12-6-17(29-3)20(31-5)18(7-12)30-4/h6-9,11H,10H2,1-5H3,(H,23,25)
• InChIKey: ADQZZPKUSNBMCM-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-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164277711
• PubChem CID: 29148292

理论计算性质

• Acid pKa: 12.194893
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0718321
• LogD (pH = 7.4): 1.0723333
• Log P: 1.0723467
• 摩尔折射率: 114.474 cm^3
• 极化性: 42.160984 Å^3
• 极化表面积: 107.92 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