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

• ChemBase ID: 475520
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: O1c2c(CC(C1)Cc1ncccc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccccn1
• InChI: InChI=1S/C16H17NO2/c1-18-15-7-4-5-13-9-12(11-19-16(13)15)10-14-6-2-3-8-17-14/h2-8,12H,9-11H2,1H3
• InChIKey: NCAXOAPKKSKOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• IUPAC Traditional name: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• Synonyms: 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): 2.4446232
• LogD (pH = 7.4): 2.7364118
• Log P: 2.7419496
• Molar Refractivity: 73.4819 cm^3
• Polarizability: 28.70428 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: 3.11
• LOG S: -2.42
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3