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

• ChemBase编号: 518428
• 分子式: C25H22FN3O5S
• 平均质量: 495.5226832
• 单一同位素质量: 495.12642004
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2ccc(cc2)OC)cccc1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C25H22FN3O5S/c1-16-23(15-27-24(30)17-10-12-19(33-2)13-11-17)28-25(34-16)21-8-3-4-9-22(21)29-35(31,32)20-7-5-6-18(26)14-20/h3-14,29H,15H2,1-2H3,(H,27,30)
• InChIKey: IPEIJVZZOXOVOJ-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)-4-methoxybenzamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-methoxybenzamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methoxybenzamide

理论计算性质

Provided by Chembridge

• Log P: 3.95
• LOG S: -6.27
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 138.596 cm^3
• 极化性: 49.701443 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.006321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4806347
• LogD (pH = 7.4): 3.059392
• Log P: 3.4924262