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

• ChemBase编号: 417571
• 分子式: C22H18FN3O5S
• 平均质量: 455.4588232
• 单一同位素质量: 455.09511991
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2cocc2)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cocc1
• InChI: InChI=1S/C22H18FN3O5S/c1-14-20(12-24-21(27)15-9-10-30-13-15)25-22(31-14)18-7-2-3-8-19(18)26-32(28,29)17-6-4-5-16(23)11-17/h2-11,13,26H,12H2,1H3,(H,24,27)
• InChIKey: WQNZXJNIDSDELI-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)furan-3-carboxamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)furan-3-carboxamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 7.006321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7785516
• LogD (pH = 7.4): 2.3573086
• Log P: 2.7903428
• 摩尔折射率: 124.6462 cm^3
• 极化性: 44.10644 Å^3
• 极化表面积: 114.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.93
• LOG S: -5.49
• 极化表面积: 114.44 Å^2
• 可自由旋转的化学键: 6