N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 329050
• 分子式: C22H22F3N3O4S
• 平均质量: 481.4879896
• 单一同位素质量: 481.12831186
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2ccc(C(F)(F)F)cc2)ccc1)C(C)C
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1ccc(cc1)C(F)(F)F)c1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C22H22F3N3O4S/c1-13(2)33(30,31)28-18-6-4-5-16(11-18)21-27-19(14(3)32-21)12-26-20(29)15-7-9-17(10-8-15)22(23,24)25/h4-11,13,28H,12H2,1-3H3,(H,26,29)
• InChIKey: IDWIQJSLSLLCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-(trifluoromethyl)benzamide
• 别名: N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.705711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3484507
• LogD (pH = 7.4): 3.3465812
• Log P: 3.3484793
• 摩尔折射率: 127.1561 cm^3
• 极化性: 44.580624 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 3.83
• LOG S: -6.74
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5