N-[3-(4-{[2-(2,6-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 409866
• 分子式: C27H24F2N4O3
• 平均质量: 490.5012664
• 单一同位素质量: 490.18164709
• SMILES: n1c(oc(c1CNC(=O)Cc1c(F)cccc1F)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)Cc1c(F)cccc1F)CCc1cccnc1
• InChI: InChI=1S/C27H24F2N4O3/c1-17-24(16-31-26(35)14-21-22(28)8-3-9-23(21)29)33-27(36-17)19-6-2-7-20(13-19)32-25(34)11-10-18-5-4-12-30-15-18/h2-9,12-13,15H,10-11,14,16H2,1H3,(H,31,35)(H,32,34)
• InChIKey: UDVKXIOFRSEWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(2,6-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[3-(4-{[2-(2,6-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-(pyridin-3-yl)propanamide
• 别名: N-{3-[4-({[(2,6-difluorophenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.763625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4923296
• LogD (pH = 7.4): 3.582907
• Log P: 3.584246
• 摩尔折射率: 141.5974 cm^3
• 极化性: 49.441555 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -7.26
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9