N-[2-(4-{[(2,4-difluorophenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 344446
• 分子式: C25H21F2N3O4
• 平均质量: 465.4487464
• 单一同位素质量: 465.15001261
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)c3c(cc(cc3)F)F)cccc2)c(oc(c1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C25H21F2N3O4/c1-13-10-19(14(2)33-13)24(32)29-21-7-5-4-6-18(21)25-30-22(15(3)34-25)12-28-23(31)17-9-8-16(26)11-20(17)27/h4-11H,12H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: FUYZEMKZAXPFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[(2,4-difluorophenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(4-{[(2,4-difluorophenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-[2-(4-{[(2,4-difluorobenzoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.815629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9363835
• LogD (pH = 7.4): 3.936371
• Log P: 3.936387
• 摩尔折射率: 133.8633 cm^3
• 极化性: 45.05221 Å^3
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -7.5
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 6