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

• ChemBase编号: 227319
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)Cc1ccc(cc1)OC)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCCn1c(C)nc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H25N3O5/c1-14-24-18-13-20(30-4)19(29-3)12-17(18)22(27)25(14)10-9-23-21(26)11-15-5-7-16(28-2)8-6-15/h5-8,12-13H,9-11H2,1-4H3,(H,23,26)
• InChIKey: QWZLEQSVWXILDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide

登记号

• PubChem SID: 164283229
• PubChem CID: 71754448

理论计算性质

• Acid pKa: 14.822573
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3788899
• LogD (pH = 7.4): 1.3802875
• Log P: 1.3803054
• 摩尔折射率: 113.7917 cm^3
• 极化性: 42.575558 Å^3
• 极化表面积: 89.46 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