5-[(3-methylthiophen-2-yl)sulfonyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 625515
• Molecular Formular: C17H16N2O3S2
• Molecular Mass: 360.45054
• Monoisotopic Mass: 360.06023438
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1Cc2c(noc2CC1)c1ccccc1
• Canonical SMILES: Cc1ccsc1S(=O)(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C17H16N2O3S2/c1-12-8-10-23-17(12)24(20,21)19-9-7-15-14(11-19)16(18-22-15)13-5-3-2-4-6-13/h2-6,8,10H,7,9,11H2,1H3
• InChIKey: GAXJQBFVOKQILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methylthiophen-2-yl)sulfonyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 5-(3-methylthiophen-2-ylsulfonyl)-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 5-[(3-methyl-2-thienyl)sulfonyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.33977
• LogD (pH = 7.4): 3.3397703
• Log P: 3.3397703
• Molar Refractivity: 93.4325 cm^3
• Polarizability: 37.36833 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.69
• LOG S: -3.6
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 2