5-(4-methanesulfonylphenyl)-2-(propan-2-yl)-1,3-benzoxazole

• ChemBase ID: 737777
• Molecular Formular: C17H17NO3S
• Molecular Mass: 315.38678
• Monoisotopic Mass: 315.09291441
• SMILES: n1c(oc2c1cc(c1ccc(S(=O)(=O)C)cc1)cc2)C(C)C
• Canonical SMILES: CC(c1oc2c(n1)cc(cc2)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H17NO3S/c1-11(2)17-18-15-10-13(6-9-16(15)21-17)12-4-7-14(8-5-12)22(3,19)20/h4-11H,1-3H3
• InChIKey: JBPRTVIHTHTVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.697912
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1739802
• LogD (pH = 7.4): 3.1739862
• Log P: 3.1739862
• Molar Refractivity: 85.505 cm^3
• Polarizability: 36.21601 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -3.75
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3