N-{4-[2-(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethoxy]phenyl}propanamide

• ChemBase ID: 581879
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C(=O)COc2ccc(NC(=O)CC)cc2)C(C=CC1)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1CC=CC1CC
• InChI: InChI=1S/C17H22N2O3/c1-3-14-6-5-11-19(14)17(21)12-22-15-9-7-13(8-10-15)18-16(20)4-2/h5-10,14H,3-4,11-12H2,1-2H3,(H,18,20)
• InChIKey: RPXVSPHDCSCJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethoxy]phenyl}propanamide
• IUPAC Traditional name: N-{4-[2-(2-ethyl-2,5-dihydropyrrol-1-yl)-2-oxoethoxy]phenyl}propanamide
• Synonyms: N-{4-[2-(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethoxy]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1670017
• LogD (pH = 7.4): 2.1670017
• Log P: 2.1670017
• Molar Refractivity: 87.0037 cm^3
• Polarizability: 32.69807 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.18
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6