1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 687460
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(noc2CCN(C1)C(=O)CN1CCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)CN1CCCC1
• InChI: InChI=1S/C22H23N3O2/c26-21(15-24-11-3-4-12-24)25-13-10-20-19(14-25)22(23-27-20)18-9-5-7-16-6-1-2-8-17(16)18/h1-2,5-9H,3-4,10-15H2
• InChIKey: HMTWEUYXPSNUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 3-(1-naphthyl)-5-(pyrrolidin-1-ylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29461503
• LogD (pH = 7.4): 2.0219274
• Log P: 2.557119
• Molar Refractivity: 105.7958 cm^3
• Polarizability: 42.665592 Å^3
• Polar Surface Area: 49.58 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: 3.05
• LOG S: -4.44
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3