1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 314793
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-21(20-7-6-19(28-20)16-24-9-8-22-17-24)25-12-10-23(11-13-25)14-15-27-18-4-2-1-3-5-18/h1-9,17H,10-16H2
• InChIKey: CDAVTQYUKBQZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-(2-phenoxyethyl)piperazine
• Synonyms: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-(2-phenoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15067552
• LogD (pH = 7.4): 1.4746103
• Log P: 1.5723344
• Molar Refractivity: 106.2646 cm^3
• Polarizability: 40.33206 Å^3
• Polar Surface Area: 63.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -3.15
• Polar Surface Area: 63.74 Å^2
• Rotatable Bonds: 7