2-butyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 840226
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H25N3O2/c1-2-3-6-16-7-4-14-22(16)19(24)20-15-9-11-17(12-10-15)21-13-5-8-18(21)23/h4,7,9-12,16H,2-3,5-6,8,13-14H2,1H3,(H,20,24)
• InChIKey: GXEPMTZVWRMKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8374677
• LogD (pH = 7.4): 2.8374672
• Log P: 2.8374677
• Molar Refractivity: 96.7597 cm^3
• Polarizability: 36.09472 Å^3
• Polar Surface Area: 52.65 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: 2.45
• LOG S: -3.68
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5