2-(furan-2-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]azepane

• ChemBase ID: 404933
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C(c2occc2)CCCCC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C20H21N3O2/c24-20(16-8-4-3-7-15(16)19-21-11-12-22-19)23-13-5-1-2-9-17(23)18-10-6-14-25-18/h3-4,6-8,10-12,14,17H,1-2,5,9,13H2,(H,21,22)
• InChIKey: VVVLKVQRKFJUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]azepane
• Synonyms: 2-(2-furyl)-1-[2-(1H-imidazol-2-yl)benzoyl]azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.353928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7515047
• LogD (pH = 7.4): 3.2980332
• Log P: 3.31696
• Molar Refractivity: 106.4029 cm^3
• Polarizability: 37.017944 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.22
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3