{[4-(2,5-dihydro-1H-pyrrole-1-carbonyl)phenyl]methyl}dipropylamine

• ChemBase ID: 788353
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: C(=O)(N1CC=CC1)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N1CC=CC1)CCC
• InChI: InChI=1S/C18H26N2O/c1-3-11-19(12-4-2)15-16-7-9-17(10-8-16)18(21)20-13-5-6-14-20/h5-10H,3-4,11-15H2,1-2H3
• InChIKey: ORZLBEAUVMORMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(2,5-dihydro-1H-pyrrole-1-carbonyl)phenyl]methyl}dipropylamine
• IUPAC Traditional name: {[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl}dipropylamine
• Synonyms: N-[4-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)benzyl]-N-propylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09546703
• LogD (pH = 7.4): 1.049762
• Log P: 3.3269866
• Molar Refractivity: 90.3673 cm^3
• Polarizability: 33.98982 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.91
• LOG S: -3.77
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7