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

• ChemBase编号: 222621
• 分子式: C22H25N3O7
• 平均质量: 443.4498
• 单一同位素质量: 443.16925016
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2ncn(c(=O)c2cc1OC)CCC(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H25N3O7/c1-28-16-10-14-15(11-17(16)29-2)23-12-25(22(14)27)7-6-20(26)24-13-8-18(30-3)21(32-5)19(9-13)31-4/h8-12H,6-7H2,1-5H3,(H,24,26)
• InChIKey: PAXLKTGTDQJPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC传统名: 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

登记号

• PubChem SID: 164278531
• PubChem CID: 39378301

理论计算性质

• Acid pKa: 13.840829
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.308346
• LogD (pH = 7.4): 1.3093466
• Log P: 1.3093594
• 摩尔折射率: 119.1734 cm^3
• 极化性: 43.989986 Å^3
• 极化表面积: 107.92 Å^2
• 可自由旋转的化学键: 9
• 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