3-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine

• ChemBase ID: 315355
• Molecular Formular: C16H16FNO2
• Molecular Mass: 273.3021432
• Monoisotopic Mass: 273.11650698
• SMILES: c12OCC(Cc3ncccc3F)Cc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ncccc1F
• InChI: InChI=1S/C16H16FNO2/c1-19-13-5-4-12-7-11(10-20-16(12)9-13)8-15-14(17)3-2-6-18-15/h2-6,9,11H,7-8,10H2,1H3
• InChIKey: VXTRQDRMEDWOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• IUPAC Traditional name: 3-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• Synonyms: 3-fluoro-2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.8846097
• Log P: 2.8846514
• Molar Refractivity: 73.6983 cm^3
• Polarizability: 28.367327 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.88136

供应商提供(Chembridge)

• Log P: 3.12
• LOG S: -3.86
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0