N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-phenoxyacetamide

• ChemBase编号: 550340
• 分子式: C25H22FN3O5S
• 平均质量: 495.5226832
• 单一同位素质量: 495.12642004
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)COc2ccccc2)cccc1)c1cc(F)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F)COc1ccccc1
• InChI: InChI=1S/C25H22FN3O5S/c1-17-23(15-27-24(30)16-33-19-9-3-2-4-10-19)28-25(34-17)21-12-5-6-13-22(21)29-35(31,32)20-11-7-8-18(26)14-20/h2-14,29H,15-16H2,1H3,(H,27,30)
• InChIKey: AJYVIUPINOFSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-phenoxyacetamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-phenoxyacetamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 7.0063195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3010352
• LogD (pH = 7.4): 2.8797884
• Log P: 3.3128264
• 摩尔折射率: 137.4244 cm^3
• 极化性: 49.91418 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.43
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 8