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

• ChemBase ID: 410553
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c12c(noc2CCN(C1)C(=O)C1CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H20N2O3/c1-22-14-7-3-6-13(10-14)17-15-11-20(9-8-16(15)23-19-17)18(21)12-4-2-5-12/h3,6-7,10,12H,2,4-5,8-9,11H2,1H3
• InChIKey: XOSYJVAIPXAMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3370395
• LogD (pH = 7.4): 2.3370397
• Log P: 2.3370397
• Molar Refractivity: 86.839 cm^3
• Polarizability: 34.25652 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: 1.43
• LOG S: -2.77
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2