3-{3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine

• ChemBase ID: 787472
• Molecular Formular: C24H23N3O
• Molecular Mass: 369.45892
• Monoisotopic Mass: 369.18411237
• SMILES: c12c(noc1CCN(C2)CCCc1cnccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: c1ccc(cn1)CCCN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H23N3O/c1-2-10-20-19(8-1)9-3-11-21(20)24-22-17-27(15-12-23(22)28-26-24)14-5-7-18-6-4-13-25-16-18/h1-4,6,8-11,13,16H,5,7,12,14-15,17H2
• InChIKey: AXWPHRPQIXCZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine
• IUPAC Traditional name: 3-{3-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine
• Synonyms: 3-(1-naphthyl)-5-(3-pyridin-3-ylpropyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0759652
• LogD (pH = 7.4): 2.9178188
• Log P: 4.272959
• Molar Refractivity: 112.3663 cm^3
• Polarizability: 45.281693 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.78
• LOG S: -2.81
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5