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

• ChemBase ID: 548112
• Molecular Formular: C15H15NO
• Molecular Mass: 225.2857
• Monoisotopic Mass: 225.11536411
• SMILES: O1c2c(CC(C1)Cc1ncccc1)cccc2
• Canonical SMILES: c1ccc(nc1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H15NO/c1-2-7-15-13(5-1)9-12(11-17-15)10-14-6-3-4-8-16-14/h1-8,12H,9-11H2
• InChIKey: MDXRNFYZFQXODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6022942
• LogD (pH = 7.4): 2.894083
• Log P: 2.8996208
• Molar Refractivity: 67.0187 cm^3
• Polarizability: 26.201143 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: 3.29
• LOG S: -2.35
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2