4-(4-methanesulfonylphenyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidine

• ChemBase ID: 412173
• Molecular Formular: C14H13N3O3S
• Molecular Mass: 303.33632
• Monoisotopic Mass: 303.06776229
• SMILES: c12c(c(nc(n1)C)c1ccc(S(=O)(=O)C)cc1)c(no2)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C14H13N3O3S/c1-8-12-13(15-9(2)16-14(12)20-17-8)10-4-6-11(7-5-10)21(3,18)19/h4-7H,1-3H3
• InChIKey: AOPFJYGMURXXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidine
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidine
• Synonyms: 3,6-dimethyl-4-[4-(methylsulfonyl)phenyl]isoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.68287
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5685492
• LogD (pH = 7.4): 1.568552
• Log P: 1.568552
• Molar Refractivity: 78.4283 cm^3
• Polarizability: 31.851538 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.18
• LOG S: -1.26
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 2