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

• ChemBase ID: 422332
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c12c(noc1CCN(C2)Cc1ncc(cc1)CC)c1cc(OC)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C21H23N3O2/c1-3-15-7-8-17(22-12-15)13-24-10-9-20-19(14-24)21(23-26-20)16-5-4-6-18(11-16)25-2/h4-8,11-12H,3,9-10,13-14H2,1-2H3
• InChIKey: KBMGXJSILWPDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC Traditional name: 5-ethyl-2-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• Synonyms: 5-[(5-ethylpyridin-2-yl)methyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Log P: 3.4320433
• Molar Refractivity: 102.1433 cm^3
• Polarizability: 40.178272 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2862446
• LogD (pH = 7.4): 3.3658018

供应商提供(Chembridge)

• Log P: 2.23
• LOG S: -1.34
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0