N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carboxamide

• ChemBase ID: 334029
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: C(=O)(NC(c1cc2c(cc1)CCCC2)C)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C18H25NO2/c1-13(19-18(20)15-8-10-21-11-9-15)16-7-6-14-4-2-3-5-17(14)12-16/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,19,20)
• InChIKey: OELAVWNJRQREJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carboxamide
• IUPAC Traditional name: N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carboxamide
• Synonyms: N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.731667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2076957
• LogD (pH = 7.4): 3.207696
• Log P: 3.207696
• Molar Refractivity: 84.6269 cm^3
• Polarizability: 32.70992 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -3.81
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3