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

• ChemBase编号: 534972
• 分子式: C21H23FN4O4S
• 平均质量: 446.4951232
• 单一同位素质量: 446.14240446
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)CN(C)C)cccc1)c1cc(F)ccc1
• Canonical SMILES: CN(CC(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C21H23FN4O4S/c1-14-19(12-23-20(27)13-26(2)3)24-21(30-14)17-9-4-5-10-18(17)25-31(28,29)16-8-6-7-15(22)11-16/h4-11,25H,12-13H2,1-3H3,(H,23,27)
• InChIKey: ULERIDQZBSTBBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8858886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26128554
• LogD (pH = 7.4): 0.9450933
• Log P: 0.8674946
• 摩尔折射率: 124.8913 cm^3
• 极化性: 44.861786 Å^3
• 极化表面积: 104.54 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: 2.15
• LOG S: -3.45
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6