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

• ChemBase编号: 349529
• 分子式: C22H18FN5O4S
• 平均质量: 467.4728232
• 单一同位素质量: 467.1063533
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2nccnc2)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cnccn1
• InChI: InChI=1S/C22H18FN5O4S/c1-14-19(13-26-21(29)20-12-24-9-10-25-20)27-22(32-14)17-7-2-3-8-18(17)28-33(30,31)16-6-4-5-15(23)11-16/h2-12,28H,13H2,1H3,(H,26,29)
• InChIKey: PLBJSRKHODCTCE-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)pyrazine-2-carboxamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)pyrazine-2-carboxamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.006321
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5888113
• LogD (pH = 7.4): 1.1675682
• Log P: 1.6006029
• 摩尔折射率: 127.447 cm^3
• 极化性: 45.446682 Å^3
• 极化表面积: 127.08 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: 7
• 质子供体: 2
• Log P: 2.57
• LOG S: -5.39
• 极化表面积: 127.08 Å^2
• 可自由旋转的化学键: 6