5-[2-(methylsulfanyl)phenoxymethyl]-3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazole

• ChemBase ID: 457267
• Molecular Formular: C19H18N2O3S2
• Molecular Mass: 386.48782
• Monoisotopic Mass: 386.07588445
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H18N2O3S2/c1-25-18-5-3-2-4-16(18)23-12-14-10-15(20-24-14)19(22)21-8-6-17-13(11-21)7-9-26-17/h2-5,7,9-10H,6,8,11-12H2,1H3
• InChIKey: MEWVQEJRARIBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)phenoxymethyl]-3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazole
• IUPAC Traditional name: 5-[2-(methylsulfanyl)phenoxymethyl]-3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazole
• Synonyms: 5-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8138971
• LogD (pH = 7.4): 3.8138971
• Log P: 3.8138971
• Molar Refractivity: 104.6345 cm^3
• Polarizability: 39.22427 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -5.29
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4