1-cyclopentyl-4-[4-(difluoromethoxy)benzoyl]-1,4-diazepane

• ChemBase ID: 582793
• Molecular Formular: C18H24F2N2O2
• Molecular Mass: 338.3921664
• Monoisotopic Mass: 338.18058446
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCCN(CC1)C1CCCC1)F
• InChI: InChI=1S/C18H24F2N2O2/c19-18(20)24-16-8-6-14(7-9-16)17(23)22-11-3-10-21(12-13-22)15-4-1-2-5-15/h6-9,15,18H,1-5,10-13H2
• InChIKey: QGXSQUNDTUJZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[4-(difluoromethoxy)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-cyclopentyl-4-[4-(difluoromethoxy)benzoyl]-1,4-diazepane
• Synonyms: 1-cyclopentyl-4-[4-(difluoromethoxy)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17826718
• LogD (pH = 7.4): 1.8317086
• Log P: 3.3021064
• Molar Refractivity: 88.7306 cm^3
• Polarizability: 33.616978 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.17
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4