1-[2-(benzyloxy)ethyl]-1,2,3,4,5,6,7,8-octahydroquinolin-2-one

• ChemBase ID: 702384
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: N1(C2=C(CCC1=O)CCCC2)CCOCc1ccccc1
• Canonical SMILES: O=C1CCC2=C(N1CCOCc1ccccc1)CCCC2
• InChI: InChI=1S/C18H23NO2/c20-18-11-10-16-8-4-5-9-17(16)19(18)12-13-21-14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2
• InChIKey: JRHPHUBMGSYQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)ethyl]-1,2,3,4,5,6,7,8-octahydroquinolin-2-one
• IUPAC Traditional name: 1-[2-(benzyloxy)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
• Synonyms: 1-[2-(benzyloxy)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.597178
• LogD (pH = 7.4): 2.597178
• Log P: 2.597178
• Molar Refractivity: 84.9287 cm^3
• Polarizability: 32.627472 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.29
• LOG S: -4.95
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5