5,7-dimethoxy-4-[(2E)-pent-2-en-2-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 509820
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: c12c(NC(=O)CC1/C(=C/CC)/C)cc(cc2OC)OC
• Canonical SMILES: CC/C=C(/C1CC(=O)Nc2c1c(OC)cc(c2)OC)\C
• InChI: InChI=1S/C16H21NO3/c1-5-6-10(2)12-9-15(18)17-13-7-11(19-3)8-14(20-4)16(12)13/h6-8,12H,5,9H2,1-4H3,(H,17,18)/b10-6+
• InChIKey: QQACTMOTXJXSIR-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-4-[(2E)-pent-2-en-2-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 5,7-dimethoxy-4-[(2E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 5,7-dimethoxy-4-[(1E)-1-methylbut-1-en-1-yl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.106801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.703441
• LogD (pH = 7.4): 2.7034402
• Log P: 2.7034411
• Molar Refractivity: 80.8625 cm^3
• Polarizability: 30.317364 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -4.13
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4