4-[2-(2,3-dimethylphenoxy)ethyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 550356
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(=O)[nH]ccc(c1)CCOc1c(c(ccc1)C)C
• Canonical SMILES: O=c1[nH]ccc(c1)CCOc1cccc(c1C)C
• InChI: InChI=1S/C15H17NO2/c1-11-4-3-5-14(12(11)2)18-9-7-13-6-8-16-15(17)10-13/h3-6,8,10H,7,9H2,1-2H3,(H,16,17)
• InChIKey: ILHMWMAYEUADEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6291072
• LogD (pH = 7.4): 2.6290748
• Log P: 2.6291077
• Molar Refractivity: 73.1993 cm^3
• Polarizability: 27.42344 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.47
• LOG S: -3.08
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4