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

• ChemBase编号: 367320
• 分子式: C25H25F2N3O3
• 平均质量: 453.4811064
• 单一同位素质量: 453.18639812
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(c(F)ccc1)F)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1cccc(c1F)F)C)CC1CCCC1
• InChI: InChI=1S/C25H25F2N3O3/c1-15-21(14-28-24(32)18-10-6-11-19(26)23(18)27)30-25(33-15)17-9-4-5-12-20(17)29-22(31)13-16-7-2-3-8-16/h4-6,9-12,16H,2-3,7-8,13-14H2,1H3,(H,28,32)(H,29,31)
• InChIKey: XVQNCIDICJNGMK-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)-2,3-difluorobenzamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2,3-difluorobenzamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.2827215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4003763
• LogD (pH = 7.4): 4.4003744
• Log P: 4.400379
• 摩尔折射率: 131.5563 cm^3
• 极化性: 45.349068 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -7.42
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7