1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase ID: 407195
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H22FN3O3/c19-15-4-2-14(3-5-15)13-21-8-1-9-22(11-10-21)18(24)7-6-16-12-17(23)20-25-16/h2-5,12H,1,6-11,13H2,(H,20,23)
• InChIKey: PWAXQCIRQXOAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• Synonyms: 5-{3-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9523816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32469282
• LogD (pH = 7.4): 0.63255763
• Log P: 0.74654806
• Molar Refractivity: 93.0946 cm^3
• Polarizability: 34.80421 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.23
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5