1-[6-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one

• ChemBase ID: 328497
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: N1(c2c(cc(cc2)CC2OCCC2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCc2c1ccc(c2)CC1CCCO1
• InChI: InChI=1S/C16H21NO2/c1-12(18)17-8-2-4-14-10-13(6-7-16(14)17)11-15-5-3-9-19-15/h6-7,10,15H,2-5,8-9,11H2,1H3
• InChIKey: OAEGOBSWVDUVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• Synonyms: 1-acetyl-6-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.189482
• LogD (pH = 7.4): 2.189482
• Log P: 2.189482
• Molar Refractivity: 75.4808 cm^3
• Polarizability: 29.089813 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.42
• LOG S: -3.16
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2