2-butyl-N-(5-carbamoyl-2-fluorophenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 764148
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cc(C(=O)N)ccc1F
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1cc(ccc1F)C(=O)N
• InChI: InChI=1S/C16H20FN3O2/c1-2-3-5-12-6-4-9-20(12)16(22)19-14-10-11(15(18)21)7-8-13(14)17/h4,6-8,10,12H,2-3,5,9H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: KHVHNMISPRVQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(5-carbamoyl-2-fluorophenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-(5-carbamoyl-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxamide
• Synonyms: N-[5-(aminocarbonyl)-2-fluorophenyl]-2-butyl-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.246136
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5020292
• LogD (pH = 7.4): 2.501972
• Log P: 2.5020304
• Molar Refractivity: 85.1803 cm^3
• Polarizability: 30.798227 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.2
• LOG S: -3.31
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5