N-butyl-N-[(4-fluorophenyl)methyl]-1,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 457631
• Molecular Formular: C18H23FN2O
• Molecular Mass: 302.3864232
• Monoisotopic Mass: 302.17944159
• SMILES: c1(n(c(cc1)C)C)C(=O)N(Cc1ccc(F)cc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1ccc(n1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O/c1-4-5-12-21(13-15-7-9-16(19)10-8-15)18(22)17-11-6-14(2)20(17)3/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: VLQTZCAZYGZLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(4-fluorophenyl)methyl]-1,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-butyl-N-[(4-fluorophenyl)methyl]-1,5-dimethylpyrrole-2-carboxamide
• Synonyms: N-butyl-N-(4-fluorobenzyl)-1,5-dimethyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8854349
• LogD (pH = 7.4): 3.8854349
• Log P: 3.8854349
• Molar Refractivity: 88.3151 cm^3
• Polarizability: 32.846233 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.94
• LOG S: -3.92
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 6