1-(4-fluorophenyl)-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase ID: 527843
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)c1occc1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C16H17FN2O2/c17-13-4-6-14(7-5-13)18-8-2-9-19(11-10-18)16(20)15-3-1-12-21-15/h1,3-7,12H,2,8-11H2
• InChIKey: LLWLOKSSVBKWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-(furan-2-carbonyl)-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-(2-furoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.248701
• LogD (pH = 7.4): 2.27208
• Log P: 2.2723863
• Molar Refractivity: 78.9511 cm^3
• Polarizability: 28.94347 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.15
• LOG S: -3.14
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2