N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 604277
• 分子式: C23H22FN3O6S
• 平均质量: 487.5006832
• 单一同位素质量: 487.12133466
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)C2=C(OCCO2)C)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C23H22FN3O6S/c1-14-20(13-25-22(28)21-15(2)31-10-11-32-21)26-23(33-14)18-8-3-4-9-19(18)27-34(29,30)17-7-5-6-16(24)12-17/h3-9,12,27H,10-11,13H2,1-2H3,(H,25,28)
• InChIKey: GQIQVNNTWFAWEI-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)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.006317
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5578235
• LogD (pH = 7.4): 1.1365722
• Log P: 1.569615
• 摩尔折射率: 133.4076 cm^3
• 极化性: 47.492462 Å^3
• 极化表面积: 119.76 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: 2.43
• LOG S: -5.86
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 6