2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-fluoropyridine

• ChemBase ID: 759769
• Molecular Formular: C15H14FNO
• Molecular Mass: 243.2761632
• Monoisotopic Mass: 243.10594229
• SMILES: O1c2c(CC(C1)Cc1ncc(F)cc1)cccc2
• Canonical SMILES: Fc1ccc(nc1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H14FNO/c16-13-5-6-14(17-9-13)8-11-7-12-3-1-2-4-15(12)18-10-11/h1-6,9,11H,7-8,10H2
• InChIKey: QXRBXKIQBZWZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-fluoropyridine
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-fluoropyridine
• Synonyms: 2-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-fluoropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0410886
• LogD (pH = 7.4): 3.0423071
• Log P: 3.0423226
• Molar Refractivity: 67.2351 cm^3
• Polarizability: 25.835882 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.33
• LOG S: -3.82
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2