5-(4-methanesulfonylphenyl)-2-methyl-1,3-benzoxazole

• ChemBase ID: 680582
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: S(=O)(=O)(c1ccc(c2cc3nc(oc3cc2)C)cc1)C
• Canonical SMILES: Cc1nc2c(o1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H13NO3S/c1-10-16-14-9-12(5-8-15(14)19-10)11-3-6-13(7-4-11)20(2,17)18/h3-9H,1-2H3
• InChIKey: PLYYUFSOSQULSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methanesulfonylphenyl)-2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 5-(4-methanesulfonylphenyl)-2-methyl-1,3-benzoxazole
• Synonyms: 2-methyl-5-[4-(methylsulfonyl)phenyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.697912
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9304541
• LogD (pH = 7.4): 1.9304639
• Log P: 1.930464
• Molar Refractivity: 76.3036 cm^3
• Polarizability: 32.525597 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -2.94
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2