methyl 3-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase编号: 518986
• 分子式: C21H18F3N3O6S
• 平均质量: 497.4443296
• 单一同位素质量: 497.08684097
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(nco1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ocnc1C)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H18F3N3O6S/c1-12-18(33-11-26-12)19(28)25-10-13-6-14(20(29)32-2)8-16(7-13)27-34(30,31)17-5-3-4-15(9-17)21(22,23)24/h3-9,11,27H,10H2,1-2H3,(H,25,28)
• InChIKey: BVNLVRFEPLIAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-({[(4-methyl-1,3-oxazol-5-yl)carbonyl]amino}methyl)-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 7.5959544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1312172
• LogD (pH = 7.4): 1.9507214
• Log P: 2.1342888
• 摩尔折射率: 114.6553 cm^3
• 极化性: 43.013798 Å^3
• 极化表面积: 127.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.57
• 极化表面积: 127.6 Å^2
• 可自由旋转的化学键: 6