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

• ChemBase ID: 417599
• Molecular Formular: C25H28FN3O4S
• Molecular Mass: 485.5709232
• Monoisotopic Mass: 485.17845561
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)C2(C)CCCCC2)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C25H28FN3O4S/c1-17-22(16-27-24(30)25(2)13-6-3-7-14-25)28-23(33-17)20-11-4-5-12-21(20)29-34(31,32)19-10-8-9-18(26)15-19/h4-5,8-12,15,29H,3,6-7,13-14,16H2,1-2H3,(H,27,30)
• InChIKey: KAJUYPHHNZNREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-methylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-methylcyclohexane-1-carboxamide
• Synonyms: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.006321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4536476
• LogD (pH = 7.4): 4.032405
• Log P: 4.4654393
• Molar Refractivity: 137.1655 cm^3
• Polarizability: 49.949627 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.42
• LOG S: -6.21
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6