3-(3-methoxyphenyl)-5-(thiophene-3-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 546927
• Molecular Formular: C18H16N2O3S
• Molecular Mass: 340.39624
• Monoisotopic Mass: 340.08816338
• SMILES: c12c(noc2CCN(C(=O)c2cscc2)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C18H16N2O3S/c1-22-14-4-2-3-12(9-14)17-15-10-20(7-5-16(15)23-19-17)18(21)13-6-8-24-11-13/h2-4,6,8-9,11H,5,7,10H2,1H3
• InChIKey: NDSYFFPSCAPLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-5-(thiophene-3-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(3-methoxyphenyl)-5-(thiophene-3-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(3-methoxyphenyl)-5-(3-thienylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.747291
• LogD (pH = 7.4): 2.7472913
• Log P: 2.7472913
• Molar Refractivity: 92.6151 cm^3
• Polarizability: 35.66578 Å^3
• Polar Surface Area: 55.57 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: 2.96
• LOG S: -3.58
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2