2-(2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol

• ChemBase ID: 746665
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(nc2c(n1CCO)cccc2)N1CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCN(CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C21H26N4O2/c1-17(15-18-5-4-14-27-18)16-23-8-10-24(11-9-23)21-22-19-6-2-3-7-20(19)25(21)12-13-26/h2-7,14-15,26H,8-13,16H2,1H3/b17-15+
• InChIKey: MTRRIASZPMXSCX-BMRADRMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-1,3-benzodiazol-1-yl)ethanol
• Synonyms: 2-(2-{4-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-1H-benzimidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.450411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.974794
• LogD (pH = 7.4): 2.837207
• Log P: 3.0704882
• Molar Refractivity: 107.7136 cm^3
• Polarizability: 41.830704 Å^3
• Polar Surface Area: 57.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.11
• Polar Surface Area: 57.67 Å^2
• Rotatable Bonds: 6