7-(3,5-dimethoxyphenyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 565583
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: c12c(=O)[nH]ccc2ccc(c1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)c1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C17H15NO3/c1-20-14-7-13(8-15(10-14)21-2)12-4-3-11-5-6-18-17(19)16(11)9-12/h3-10H,1-2H3,(H,18,19)
• InChIKey: MLIHIEUWAYQONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,5-dimethoxyphenyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-(3,5-dimethoxyphenyl)-2H-isoquinolin-1-one
• Synonyms: 7-(3,5-dimethoxyphenyl)isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6561124
• LogD (pH = 7.4): 2.6561108
• Log P: 2.6561127
• Molar Refractivity: 81.4984 cm^3
• Polarizability: 31.93494 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.22
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 3