6-[2-(hydroxymethyl)phenyl]-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 360137
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: c12c(cc(=O)[nH]c1ccc(c2)c1c(CO)cccc1)C
• Canonical SMILES: OCc1ccccc1c1ccc2c(c1)c(C)cc(=O)[nH]2
• InChI: InChI=1S/C17H15NO2/c1-11-8-17(20)18-16-7-6-12(9-15(11)16)14-5-3-2-4-13(14)10-19/h2-9,19H,10H2,1H3,(H,18,20)
• InChIKey: YVQNRSWKIAEHMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(hydroxymethyl)phenyl]-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-[2-(hydroxymethyl)phenyl]-4-methyl-1H-quinolin-2-one
• Synonyms: 6-[2-(hydroxymethyl)phenyl]-4-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7764125
• LogD (pH = 7.4): 2.7764125
• Log P: 2.7764125
• Molar Refractivity: 81.5133 cm^3
• Polarizability: 31.437365 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.73
• LOG S: -3.47
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2