2,4-difluoro-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide

• ChemBase编号: 319700
• 分子式: C27H23F2N3O4
• 平均质量: 491.4860264
• 单一同位素质量: 491.16566267
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(cc(cc1)F)F)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1ccc(cc1F)F)CCOc1ccccc1
• InChI: InChI=1S/C27H23F2N3O4/c1-17-24(16-30-26(34)20-12-11-18(28)15-22(20)29)32-27(36-17)21-9-5-6-10-23(21)31-25(33)13-14-35-19-7-3-2-4-8-19/h2-12,15H,13-14,16H2,1H3,(H,30,34)(H,31,33)
• InChIKey: XUJQSGSUNLOCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• IUPAC传统名: 2,4-difluoro-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• 别名: 2,4-difluoro-N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.445966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.296757
• LogD (pH = 7.4): 4.296757
• Log P: 4.2967606
• 摩尔折射率: 141.0415 cm^3
• 极化性: 48.98284 Å^3
• 极化表面积: 93.46 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: 3.05
• LOG S: -7.54
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9