methyl 3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

• ChemBase ID: 449812
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c12c(noc2CCN(C1)C(=O)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-25-21(24)23-13-12-18-17(14-23)20(22-26-18)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19H,12-14H2,1H3
• InChIKey: BKRRESGQEXEVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
• IUPAC Traditional name: methyl 3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
• Synonyms: methyl 3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxylate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4990616
• LogD (pH = 7.4): 3.4990618
• Log P: 3.4990618
• Molar Refractivity: 99.2179 cm^3
• Polarizability: 37.62539 Å^3
• Polar Surface Area: 55.57 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -4.44
• Polar Surface Area: 55.57 Å^2