2-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 832399
• Molecular Formular: C16H13FN4O2
• Molecular Mass: 312.2984232
• Monoisotopic Mass: 312.1022539
• SMILES: c12nc(c3cc(no3)c3cc(F)ccc3)[nH]c1CCCNC2=O
• Canonical SMILES: Fc1cccc(c1)c1noc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H13FN4O2/c17-10-4-1-3-9(7-10)12-8-13(23-21-12)15-19-11-5-2-6-18-16(22)14(11)20-15/h1,3-4,7-8H,2,5-6H2,(H,18,22)(H,19,20)
• InChIKey: STLBZZDFXMZWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[3-(3-fluorophenyl)isoxazol-5-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9628825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.035683
• LogD (pH = 7.4): 1.6017435
• Log P: 2.0485878
• Molar Refractivity: 91.9597 cm^3
• Polarizability: 31.67485 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.86
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 2