N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase ID: 336776
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(SC)cccc1)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1
• InChI: InChI=1S/C26H29N3O3S/c1-17-22(16-27-25(31)20-12-6-8-14-23(20)33-2)29-26(32-17)19-11-5-7-13-21(19)28-24(30)15-18-9-3-4-10-18/h5-8,11-14,18H,3-4,9-10,15-16H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: STPJXKNUJOAGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(methylsulfanyl)benzamide
• Synonyms: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.721355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7431893
• LogD (pH = 7.4): 4.743191
• Log P: 4.7431927
• Molar Refractivity: 143.8824 cm^3
• Polarizability: 50.862656 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -7.43
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7