4-[2-(3-methoxyphenoxy)ethyl]-3-methylpyridine

• ChemBase ID: 582563
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1cc(c(CCOc2cc(OC)ccc2)cc1)C
• Canonical SMILES: COc1cccc(c1)OCCc1ccncc1C
• InChI: InChI=1S/C15H17NO2/c1-12-11-16-8-6-13(12)7-9-18-15-5-3-4-14(10-15)17-2/h3-6,8,10-11H,7,9H2,1-2H3
• InChIKey: QBWOZEFZTAMMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methoxyphenoxy)ethyl]-3-methylpyridine
• IUPAC Traditional name: 4-[2-(3-methoxyphenoxy)ethyl]-3-methylpyridine
• Synonyms: 4-[2-(3-methoxyphenoxy)ethyl]-3-methylpyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -2.05

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4987836
• LogD (pH = 7.4): 2.9534
• Log P: 2.9667866
• Molar Refractivity: 71.2363 cm^3
• Polarizability: 27.589119 Å^3
• Polar Surface Area: 31.35 Å^2