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

• ChemBase ID: 445980
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c12c(noc1CCN(C2)CC1CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)CC1CC1
• InChI: InChI=1S/C16H18N2O/c1-2-4-13(5-3-1)16-14-11-18(10-12-6-7-12)9-8-15(14)19-17-16/h1-5,12H,6-11H2
• InChIKey: NNVFLYVOVIWKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1939437
• LogD (pH = 7.4): 1.5144681
• Log P: 2.8240292
• Molar Refractivity: 76.0464 cm^3
• Polarizability: 30.17362 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: 2.43
• LOG S: -2.12
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3