N'1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 795853
• 分子式: C28H24FN3O5
• 平均质量: 501.5056632
• 单一同位素质量: 501.1699991
• SMILES: C1(CC1)(C(=O)N(c1ccc(cc1)F)c1ccc(cc1)Oc1c2c(cc(c(c2)OC)OC)ncc1)C(=O)N
• Canonical SMILES: COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1)N(C(=O)C1(CC1)C(=O)N)c1ccc(cc1)F
• InChI: InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)31-14-11-23(21)37-20-9-7-19(8-10-20)32(18-5-3-17(29)4-6-18)27(34)28(12-13-28)26(30)33/h3-11,14-16H,12-13H2,1-2H3,(H2,30,33)
• InChIKey: UXJDYCVBZLEFIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• 别名: N-(4-(6,7-dimethoxyquinolin-4-yloxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

登记号

• CAS号: 849217-68-1

理论计算性质

• Acid pKa: 14.701156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.443486
• LogD (pH = 7.4): 3.9260964
• Log P: 3.9388425
• 摩尔折射率: 132.559 cm^3
• 极化性: 52.423866 Å^3
• 极化表面积: 103.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%