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

• ChemBase ID: 385011
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: O1c2c(CC(Cc3ncccc3OC)C1)cccc2
• Canonical SMILES: COc1cccnc1CC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H17NO2/c1-18-16-7-4-8-17-14(16)10-12-9-13-5-2-3-6-15(13)19-11-12/h2-8,12H,9-11H2,1H3
• InChIKey: OYQPEUZDJGBKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4986393
• LogD (pH = 7.4): 2.7377484
• Log P: 2.7419496
• Molar Refractivity: 73.4819 cm^3
• Polarizability: 28.704905 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: 3.64
• LOG S: -4.17
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3