4-[3-(benzyloxy)propyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 474860
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(=O)[nH]ccc(c1)CCCOCc1ccccc1
• Canonical SMILES: O=c1[nH]ccc(c1)CCCOCc1ccccc1
• InChI: InChI=1S/C15H17NO2/c17-15-11-13(8-9-16-15)7-4-10-18-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,16,17)
• InChIKey: BILXYNBVLDPOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(benzyloxy)propyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-[3-(benzyloxy)propyl]-1H-pyridin-2-one
• Synonyms: 4-[3-(benzyloxy)propyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.67986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0802813
• LogD (pH = 7.4): 2.0802612
• Log P: 2.0802815
• Molar Refractivity: 72.8218 cm^3
• Polarizability: 27.589602 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.9
• LOG S: -2.6
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 6