N-[3-(4-{[2-(2-fluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methoxyacetamide

• ChemBase编号: 359152
• 分子式: C22H22FN3O4
• 平均质量: 411.4261832
• 单一同位素质量: 411.15943442
• SMILES: n1c(oc(c1CNC(=O)Cc1c(F)cccc1)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)Cc1ccccc1F
• InChI: InChI=1S/C22H22FN3O4/c1-14-19(12-24-20(27)11-15-6-3-4-9-18(15)23)26-22(30-14)16-7-5-8-17(10-16)25-21(28)13-29-2/h3-10H,11-13H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: ZVFDWOXGJIOURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(2-fluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methoxyacetamide
• IUPAC传统名: N-[3-(4-{[2-(2-fluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methoxyacetamide
• 别名: 2-(2-fluorophenyl)-N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.430854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2061818
• LogD (pH = 7.4): 2.2061825
• Log P: 2.2061863
• 摩尔折射率: 120.6684 cm^3
• 极化性: 41.778812 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -5.24
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7