3-[(4-fluorophenyl)methyl]-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 644389
• 分子式: C23H20FN3O3
• 平均质量: 405.4216032
• 单一同位素质量: 405.14886974
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1onc(c1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C23H20FN3O3/c1-27(14-16-7-10-20(29-2)22-19(16)4-3-11-25-22)23(28)21-13-18(26-30-21)12-15-5-8-17(24)9-6-15/h3-11,13H,12,14H2,1-2H3
• InChIKey: XPGAKHAUICJXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,2-oxazole-5-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3882174
• LogD (pH = 7.4): 3.3886478
• Log P: 3.3886533
• 摩尔折射率: 110.7762 cm^3
• 极化性: 42.572186 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.71
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5