6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridin-3-ol

• ChemBase ID: 864550
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: O1c2c(CC(C1)Cc1ncc(cc1)O)cccc2
• Canonical SMILES: Oc1ccc(nc1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H15NO2/c17-14-6-5-13(16-9-14)8-11-7-12-3-1-2-4-15(12)18-10-11/h1-6,9,11,17H,7-8,10H2
• InChIKey: WFJCDHPVAYLBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridin-3-ol
• IUPAC Traditional name: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridin-3-ol
• Synonyms: 6-(3,4-dihydro-2H-chromen-3-ylmethyl)pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.552686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.301889
• LogD (pH = 7.4): 2.5873532
• Log P: 2.5960555
• Molar Refractivity: 68.9996 cm^3
• Polarizability: 26.788023 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -3.69
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2