N-[1-(cyclohex-1-en-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 548625
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(C(=O)NC(C2=CCCCC2)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H20N2O2/c1-12(13-7-3-2-4-8-13)20-18(22)16-11-19-17(21)15-10-6-5-9-14(15)16/h5-7,9-12H,2-4,8H2,1H3,(H,19,21)(H,20,22)
• InChIKey: QIXDLMPTFLNLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.587801
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.435282
• LogD (pH = 7.4): 2.435258
• Log P: 2.435283
• Molar Refractivity: 87.0907 cm^3
• Polarizability: 32.748596 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.78
• LOG S: -3.74
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 3