2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-N-[2-(2-methoxyphenyl)ethyl]quinazolin-4-amine

• ChemBase编号: 194432
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: n1c(nc2c(c1NCCc1c(OC)cccc1)cc(c(c2)OCC)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOc1cc2nc(nc(c2cc1OC)NCCc1ccccc1OC)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H31N3O5/c1-6-36-26-17-21-20(16-25(26)35-5)28(29-14-13-18-9-7-8-10-22(18)32-2)31-27(30-21)19-11-12-23(33-3)24(15-19)34-4/h7-12,15-17H,6,13-14H2,1-5H3,(H,29,30,31)
• InChIKey: FFYXEIZRPGBUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-N-[2-(2-methoxyphenyl)ethyl]quinazolin-4-amine
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-N-[2-(2-methoxyphenyl)ethyl]quinazolin-4-amine

登记号

• PubChem SID: 164250342
• PubChem CID: 3741080

理论计算性质

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.9604077
• LogD (pH = 7.4): 5.330928
• Log P: 5.338537
• 摩尔折射率: 151.1511 cm^3
• 极化性: 55.090195 Å^3
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds