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

• ChemBase ID: 638339
• Molecular Formular: C16H17ClN2O
• Molecular Mass: 288.77198
• Monoisotopic Mass: 288.10294085
• SMILES: c12c(noc1CCN(C2)CC1CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)CC1CC1
• InChI: InChI=1S/C16H17ClN2O/c17-13-5-3-12(4-6-13)16-14-10-19(9-11-1-2-11)8-7-15(14)20-18-16/h3-6,11H,1-2,7-10H2
• InChIKey: GGBPHVIHFXKRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.47641882
• LogD (pH = 7.4): 2.208297
• Log P: 3.428074
• Molar Refractivity: 80.8512 cm^3
• Polarizability: 32.00446 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -2.86
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3