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

• ChemBase ID: 633977
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c12c(noc1CCN(C2)C(Cc1cnccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(Cc1cccnc1)C
• InChI: InChI=1S/C21H23N3O2/c1-15(11-16-5-4-9-22-13-16)24-10-8-20-19(14-24)21(23-26-20)17-6-3-7-18(12-17)25-2/h3-7,9,12-13,15H,8,10-11,14H2,1-2H3
• InChIKey: QCIAZJXSRDUNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.89
• LOG S: -2.71
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.1065067
• LogD (pH = 7.4): 1.8448358
• Log P: 3.0978174
• Molar Refractivity: 102.1971 cm^3
• Polarizability: 40.180965 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0