7-(2-ethylphenyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 722419
• Molecular Formular: C17H15NO
• Molecular Mass: 249.3071
• Monoisotopic Mass: 249.11536411
• SMILES: c12c(=O)[nH]ccc2ccc(c1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1c1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C17H15NO/c1-2-12-5-3-4-6-15(12)14-8-7-13-9-10-18-17(19)16(13)11-14/h3-11H,2H2,1H3,(H,18,19)
• InChIKey: QFENLSFFSSVBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-ethylphenyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-(2-ethylphenyl)-2H-isoquinolin-1-one
• Synonyms: 7-(2-ethylphenyl)isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759974
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.929445
• LogD (pH = 7.4): 3.9294434
• Log P: 3.929445
• Molar Refractivity: 78.2142 cm^3
• Polarizability: 30.582447 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.88
• LOG S: -4.33
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2