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

• ChemBase ID: 519419
• Molecular Formular: C24H29N3O5S
• Molecular Mass: 471.56916
• Monoisotopic Mass: 471.18279204
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)CC(CC)C)ccc1)c1ccc(cc1)OC
• Canonical SMILES: CCC(CC(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C24H29N3O5S/c1-5-16(2)13-23(28)25-15-22-17(3)32-24(26-22)18-7-6-8-19(14-18)27-33(29,30)21-11-9-20(31-4)10-12-21/h6-12,14,16,27H,5,13,15H2,1-4H3,(H,25,28)
• InChIKey: SCGOSTQFJZNFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methylpentanamide
• IUPAC Traditional name: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methylpentanamide
• Synonyms: N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9997616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3710222
• LogD (pH = 7.4): 3.2871437
• Log P: 3.372242
• Molar Refractivity: 136.0866 cm^3
• Polarizability: 49.834194 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.69
• LOG S: -5.19
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 7