N-(cyclohex-1-en-1-ylmethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 740756
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCC1=CCCCC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C19H24N2O2/c1-2-17(18(22)20-12-14-8-4-3-5-9-14)21-13-15-10-6-7-11-16(15)19(21)23/h6-8,10-11,17H,2-5,9,12-13H2,1H3,(H,20,22)
• InChIKey: UVQMZEHRNGYQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-2-(1-oxo-3H-isoindol-2-yl)butanamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.95668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7951264
• LogD (pH = 7.4): 2.7951264
• Log P: 2.7951264
• Molar Refractivity: 91.8238 cm^3
• Polarizability: 34.76192 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.57
• LOG S: -3.67
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5