N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 667917
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1C(Cc2occc2)(CCC(=O)NCCC2=CCCCC2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H28N2O3/c23-18(21-13-10-16-5-2-1-3-6-16)8-11-20(12-9-19(24)22-20)15-17-7-4-14-25-17/h4-5,7,14H,1-3,6,8-13,15H2,(H,21,23)(H,22,24)
• InChIKey: DCKUUAYBLAASDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868047
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7443151
• LogD (pH = 7.4): 1.7443153
• Log P: 1.7443154
• Molar Refractivity: 97.2175 cm^3
• Polarizability: 37.380093 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -2.67
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 8