1-cyclopropyl-N-(4-phenylbutyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 661891
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: n1(c(C(=O)NCCCCc2ccccc2)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCCCCc1ccccc1
• InChI: InChI=1S/C18H22N2O/c21-18(17-10-6-14-20(17)16-11-12-16)19-13-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10,14,16H,4-5,9,11-13H2,(H,19,21)
• InChIKey: PGVOWUZKUWRAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-(4-phenylbutyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-(4-phenylbutyl)pyrrole-2-carboxamide
• Synonyms: 1-cyclopropyl-N-(4-phenylbutyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7283325
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6389594
• LogD (pH = 7.4): 3.6389596
• Log P: 3.6389596
• Molar Refractivity: 85.3469 cm^3
• Polarizability: 32.478786 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.83
• LOG S: -3.68
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 7