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

• ChemBase编号: 740001
• 分子式: C20H20FN3O5S
• 平均质量: 433.4533032
• 单一同位素质量: 433.11076998
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)COC)cccc1)c1cc(F)ccc1
• Canonical SMILES: COCC(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O5S/c1-13-18(11-22-19(25)12-28-2)23-20(29-13)16-8-3-4-9-17(16)24-30(26,27)15-7-5-6-14(21)10-15/h3-10,24H,11-12H2,1-2H3,(H,22,25)
• InChIKey: VCLIUKSYBVCHNT-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-methoxyacetamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methoxyacetamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 7.006319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.61001
• LogD (pH = 7.4): 1.1887624
• Log P: 1.6218014
• 摩尔折射率: 117.9157 cm^3
• 极化性: 42.232407 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.85
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6