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

• ChemBase编号: 708123
• 分子式: C27H23F2N3O4
• 平均质量: 491.4860264
• 单一同位素质量: 491.16566267
• SMILES: n1c(oc(c1CNC(=O)c1c(c(F)ccc1)F)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cccc(c1F)F)COc1ccc(cc1)C
• InChI: InChI=1S/C27H23F2N3O4/c1-16-9-11-20(12-10-16)35-15-24(33)31-19-6-3-5-18(13-19)27-32-23(17(2)36-27)14-30-26(34)21-7-4-8-22(28)25(21)29/h3-13H,14-15H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: FEZNMNQAGBTAMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.1
• LOG S: -8.07
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 141.3833 cm^3
• 极化性: 48.902832 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.160988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.573165
• LogD (pH = 7.4): 4.573162
• Log P: 4.573169