2-(furan-2-yl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]azepane

• ChemBase ID: 536904
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)c1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C19H20N4O2/c24-19(15-7-3-4-8-16(15)23-14-20-13-21-23)22-11-5-1-2-9-17(22)18-10-6-12-25-18/h3-4,6-8,10,12-14,17H,1-2,5,9,11H2
• InChIKey: UDJOSIQFCJIJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[2-(1,2,4-triazol-1-yl)benzoyl]azepane
• Synonyms: 2-(2-furyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8098621
• LogD (pH = 7.4): 2.8099575
• Log P: 2.8099587
• Molar Refractivity: 95.8823 cm^3
• Polarizability: 36.135788 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -3.22
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3