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

• ChemBase编号: 364079
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1ccc(F)cc1)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1
• InChI: InChI=1S/C26H28FN3O3/c1-17-23(16-28-24(31)14-19-10-12-20(27)13-11-19)30-26(33-17)21-8-4-5-9-22(21)29-25(32)15-18-6-2-3-7-18/h4-5,8-13,18H,2-3,6-7,14-16H2,1H3,(H,28,31)(H,29,32)
• InChIKey: NXVQHRIYRDIRJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.600467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2378397
• LogD (pH = 7.4): 4.23784
• Log P: 4.237843
• 摩尔折射率: 135.3913 cm^3
• 极化性: 47.692177 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: 3.1
• LOG S: -6.91
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8