1-[4-(8-methoxyquinolin-2-yl)phenyl]ethan-1-one

• ChemBase ID: 686784
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: n1c2c(OC)cccc2ccc1c1ccc(C(=O)C)cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H15NO2/c1-12(20)13-6-8-14(9-7-13)16-11-10-15-4-3-5-17(21-2)18(15)19-16/h3-11H,1-2H3
• InChIKey: IOHOUHPSLHDRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(8-methoxyquinolin-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(8-methoxyquinolin-2-yl)phenyl]ethanone
• Synonyms: 1-[4-(8-methoxyquinolin-2-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.993099
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5638273
• LogD (pH = 7.4): 3.5639508
• Log P: 3.5639524
• Molar Refractivity: 81.6095 cm^3
• Polarizability: 34.271263 Å^3
• Polar Surface Area: 39.19 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: 3.92
• LOG S: -4.57
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3