3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 194205
• 分子式: C25H24N2O4
• 平均质量: 416.46906
• 单一同位素质量: 416.17360726
• SMILES: n1(c(nc2c(c1=O)cccc2)c1ccc(cc1)OC)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2ccccc2c(=O)n1CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H24N2O4/c1-29-19-11-9-18(10-12-19)24-26-21-7-5-4-6-20(21)25(28)27(24)15-14-17-8-13-22(30-2)23(16-17)31-3/h4-13,16H,14-15H2,1-3H3
• InChIKey: TVUGGLUOIJDAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)quinazolin-4-one

登记号

• PubChem SID: 164250115
• PubChem CID: 1076031

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.390368
• LogD (pH = 7.4): 4.3913984
• Log P: 4.3914113
• 摩尔折射率: 121.7143 cm^3
• 极化性: 45.387386 Å^3
• 极化表面积: 60.36 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