N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 734411
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C20H20FN3O3/c1-13-7-14(2)22-16(8-13)10-24(3)20(25)18-11-27-19(23-18)12-26-17-6-4-5-15(21)9-17/h4-9,11H,10,12H2,1-3H3
• InChIKey: VJNLVCBATRHOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-2-[(3-fluorophenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2577317
• LogD (pH = 7.4): 2.607691
• Log P: 2.6147144
• 摩尔折射率: 97.4526 cm^3
• 极化性: 36.876335 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: 0.94
• LOG S: -1.4
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6