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

• ChemBase编号: 323002
• 分子式: C27H24FN3O3
• 平均质量: 457.4961632
• 单一同位素质量: 457.18016986
• SMILES: n1c(oc(c1CNC(=O)Cc1c(F)cccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)Cc1ccccc1F
• InChI: InChI=1S/C27H24FN3O3/c1-18-24(17-29-25(32)16-21-9-5-6-10-23(21)28)31-27(34-18)20-11-13-22(14-12-20)30-26(33)15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,29,32)(H,30,33)
• InChIKey: UKBVKWINUCTNLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.710256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2146425
• LogD (pH = 7.4): 4.214646
• Log P: 4.214648
• 摩尔折射率: 138.9369 cm^3
• 极化性: 48.793125 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -7.26
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8