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

• ChemBase编号: 640079
• 分子式: C27H24FN3O4
• 平均质量: 473.4955632
• 单一同位素质量: 473.17508448
• SMILES: n1c(oc(c1CNC(=O)c1cc(c2c(F)cccc2)ccc1)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1cccc(c1)c1ccccc1F)C
• InChI: InChI=1S/C27H24FN3O4/c1-17-24(31-27(35-17)20-9-6-10-21(14-20)30-25(32)16-34-2)15-29-26(33)19-8-5-7-18(13-19)22-11-3-4-12-23(22)28/h3-14H,15-16H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: IAKKYOXXVFXTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide
• 别名: 2'-fluoro-N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 12.728276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8732417
• LogD (pH = 7.4): 3.8732443
• Log P: 3.8732462
• 摩尔折射率: 141.7532 cm^3
• 极化性: 50.623775 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: 3.74
• LOG S: -7.47
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7