2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-4-(pyrrolidin-1-yl)quinazoline

• ChemBase编号: 194552
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(nc(nc2c1cc(c(c2)OCC)OC)c1cc(c(cc1)OC)OC)N1CCCC1
• Canonical SMILES: CCOc1cc2nc(nc(c2cc1OC)N1CCCC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H27N3O4/c1-5-30-21-14-17-16(13-20(21)29-4)23(26-10-6-7-11-26)25-22(24-17)15-8-9-18(27-2)19(12-15)28-3/h8-9,12-14H,5-7,10-11H2,1-4H3
• InChIKey: COIYLVRNGXUHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-4-(pyrrolidin-1-yl)quinazoline
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-4-(pyrrolidin-1-yl)quinazoline

登记号

• PubChem SID: 164250462
• PubChem CID: 1748128

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2432427
• LogD (pH = 7.4): 4.5495887
• Log P: 4.5553455
• 摩尔折射率: 127.0961 cm^3
• 极化性: 46.004715 Å^3
• 极化表面积: 65.94 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