3-amino-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 379830
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c12c(noc1CCN(C2)C(=O)CCN)c1ccccc1
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C15H17N3O2/c16-8-6-14(19)18-9-7-13-12(10-18)15(17-20-13)11-4-2-1-3-5-11/h1-5H,6-10,16H2
• InChIKey: WFWARUDMFJVMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 3-amino-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• Synonyms: 3-oxo-3-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3508215
• LogD (pH = 7.4): -1.1280797
• Log P: 0.58322906
• Molar Refractivity: 76.4347 cm^3
• Polarizability: 30.312658 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -1.61
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 3