1-{6-[4-(1-ethoxyethyl)phenyl]pyridin-3-yl}ethan-1-one

• ChemBase ID: 514622
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: n1c(c2ccc(cc2)C(OCC)C)ccc(C(=O)C)c1
• Canonical SMILES: CCOC(c1ccc(cc1)c1ccc(cn1)C(=O)C)C
• InChI: InChI=1S/C17H19NO2/c1-4-20-13(3)14-5-7-15(8-6-14)17-10-9-16(11-18-17)12(2)19/h5-11,13H,4H2,1-3H3
• InChIKey: ODPAQNOAHNLFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[4-(1-ethoxyethyl)phenyl]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[4-(1-ethoxyethyl)phenyl]pyridin-3-yl}ethanone
• Synonyms: 1-{6-[4-(1-ethoxyethyl)phenyl]pyridin-3-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.655975
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.993325
• LogD (pH = 7.4): 2.9954295
• Log P: 2.9954562
• Molar Refractivity: 79.8026 cm^3
• Polarizability: 32.21235 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -3.79
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5