N-[4-(difluoromethoxy)-2-methylphenyl]-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 702606
• Molecular Formular: C15H18F2N2O2
• Molecular Mass: 296.3124264
• Monoisotopic Mass: 296.13363427
• SMILES: C(=O)(N1C(C=CC1)CC)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C15H18F2N2O2/c1-3-11-5-4-8-19(11)15(20)18-13-7-6-12(9-10(13)2)21-14(16)17/h4-7,9,11,14H,3,8H2,1-2H3,(H,18,20)
• InChIKey: FJVCBUAOTIEWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(difluoromethoxy)-2-methylphenyl]-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: N-[4-(difluoromethoxy)-2-methylphenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide
• Synonyms: N-[4-(difluoromethoxy)-2-methylphenyl]-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9020593
• LogD (pH = 7.4): 3.902059
• Log P: 3.9020593
• Molar Refractivity: 78.1968 cm^3
• Polarizability: 28.351843 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -3.64
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4