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

• ChemBase编号: 708271
• 分子式: C24H23FN4O5S
• 平均质量: 498.5266232
• 单一同位素质量: 498.13731908
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2c(onc2CC)C)cccc1)c1cc(F)ccc1
• Canonical SMILES: CCc1noc(c1C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C24H23FN4O5S/c1-4-19-22(15(3)34-28-19)23(30)26-13-21-14(2)33-24(27-21)18-10-5-6-11-20(18)29-35(31,32)17-9-7-8-16(25)12-17/h5-12,29H,4,13H2,1-3H3,(H,26,30)
• InChIKey: NITCBVSXDCJOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 7.006321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0343118
• LogD (pH = 7.4): 2.6130753
• Log P: 3.0461102
• 摩尔折射率: 137.9429 cm^3
• 极化性: 48.605946 Å^3
• 极化表面积: 127.33 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: 7
• 质子供体: 2
• Log P: 2.92
• LOG S: -6.35
• 极化表面积: 127.33 Å^2
• 可自由旋转的化学键: 6