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

• ChemBase编号: 349613
• 分子式: C27H24FN3O4
• 平均质量: 473.4955632
• 单一同位素质量: 473.17508448
• SMILES: n1c(oc(c1CNC(=O)c1ccc(cc1)F)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1ccc(cc1)F)C)COc1ccc(cc1)C
• InChI: InChI=1S/C27H24FN3O4/c1-17-6-12-23(13-7-17)34-16-25(32)30-22-5-3-4-20(14-22)27-31-24(18(2)35-27)15-29-26(33)19-8-10-21(28)11-9-19/h3-14H,15-16H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: XTBWQGHIIOUEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[(5-methyl-2-{3-[2-(4-methylphenoxy)acetamido]phenyl}-1,3-oxazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-fluoro-N-[(5-methyl-2-{3-[2-(4-methylphenoxy)acetamido]phenyl}-1,3-oxazol-4-yl)methyl]benzamide
• 别名: 4-fluoro-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: 4.37
• LOG S: -7.85
• 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: 141.1669 cm^3
• 极化性: 49.19604 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: 12.447943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.430463
• LogD (pH = 7.4): 4.430464
• Log P: 4.4304676