7-(2-methoxy-5-methylphenyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 729166
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: c12c(=O)[nH]ccc2ccc(c1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1ccc2c(c1)c(=O)[nH]cc2)C
• InChI: InChI=1S/C17H15NO2/c1-11-3-6-16(20-2)14(9-11)13-5-4-12-7-8-18-17(19)15(12)10-13/h3-10H,1-2H3,(H,18,19)
• InChIKey: CCXOSLYYQZHQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxy-5-methylphenyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-(2-methoxy-5-methylphenyl)-2H-isoquinolin-1-one
• Synonyms: 7-(2-methoxy-5-methylphenyl)isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3272052
• LogD (pH = 7.4): 3.3272035
• Log P: 3.3272052
• Molar Refractivity: 80.0764 cm^3
• Polarizability: 31.211088 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.02
• LOG S: -3.71
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2