N-(3-{2-oxo-2-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]ethoxy}phenyl)propanamide

• ChemBase ID: 682470
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1(C(=O)COc2cc(NC(=O)CC)ccc2)C(C=CC1)C(C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C18H24N2O3/c1-4-17(21)19-14-7-5-8-15(11-14)23-12-18(22)20-10-6-9-16(20)13(2)3/h5-9,11,13,16H,4,10,12H2,1-3H3,(H,19,21)
• InChIKey: JLZCWUCCPSXXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-oxo-2-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]ethoxy}phenyl)propanamide
• IUPAC Traditional name: N-{3-[2-(2-isopropyl-2,5-dihydropyrrol-1-yl)-2-oxoethoxy]phenyl}propanamide
• Synonyms: N-{3-[2-(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethoxy]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5319746
• LogD (pH = 7.4): 2.5319743
• Log P: 2.5319746
• Molar Refractivity: 91.4753 cm^3
• Polarizability: 34.538418 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: 2.48
• LOG S: -3.62
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6