5,7-dimethoxy-4-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 629578
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: c12c(c(cc(c2)OC)OC)C(CC(=O)N1)CCc1ccccc1
• Canonical SMILES: COc1cc(OC)c2c(c1)NC(=O)CC2CCc1ccccc1
• InChI: InChI=1S/C19H21NO3/c1-22-15-11-16-19(17(12-15)23-2)14(10-18(21)20-16)9-8-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,20,21)
• InChIKey: PFJSUADESHRYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-4-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 5,7-dimethoxy-4-(2-phenylethyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 5,7-dimethoxy-4-(2-phenylethyl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.155339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5112367
• LogD (pH = 7.4): 3.511236
• Log P: 3.5112367
• Molar Refractivity: 90.9579 cm^3
• Polarizability: 34.553078 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -4.77
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5