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

• ChemBase编号: 558205
• 分子式: C22H21FN6O4S
• 平均质量: 484.5033432
• 单一同位素质量: 484.1329024
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)C(n2ncnc2)C)cccc1)c1cc(F)ccc1
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H21FN6O4S/c1-14(29-13-24-12-26-29)21(30)25-11-20-15(2)33-22(27-20)18-8-3-4-9-19(18)28-34(31,32)17-7-5-6-16(23)10-17/h3-10,12-14,28H,11H2,1-2H3,(H,25,30)
• InChIKey: PEJDMDGCYFDBCD-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)-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 7.0063252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7686195
• LogD (pH = 7.4): 1.347561
• Log P: 1.7806025
• 摩尔折射率: 143.5326 cm^3
• 极化性: 47.07431 Å^3
• 极化表面积: 132.01 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: 8
• 质子供体: 2
• Log P: 1.96
• LOG S: -4.74
• 极化表面积: 132.01 Å^2
• 可自由旋转的化学键: 7