5-fluoro-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine

• ChemBase ID: 724528
• Molecular Formular: C16H16FNO2
• Molecular Mass: 273.3021432
• Monoisotopic Mass: 273.11650698
• SMILES: O1c2c(CC(C1)Cc1ncc(F)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cn1)F
• InChI: InChI=1S/C16H16FNO2/c1-19-15-4-2-3-12-7-11(10-20-16(12)15)8-14-6-5-13(17)9-18-14/h2-6,9,11H,7-8,10H2,1H3
• InChIKey: VRAPADGILCZZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• IUPAC Traditional name: 5-fluoro-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• Synonyms: 5-fluoro-2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8834174
• LogD (pH = 7.4): 2.884636
• Log P: 2.8846514
• Molar Refractivity: 73.6983 cm^3
• Polarizability: 28.368147 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -3.88
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3