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

• ChemBase ID: 470781
• Molecular Formular: C16H13ClN4O2
• Molecular Mass: 328.75302
• Monoisotopic Mass: 328.07270336
• SMILES: c12nc(c3cc(no3)c3c(Cl)cccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C16H13ClN4O2/c17-10-5-2-1-4-9(10)12-8-13(23-21-12)15-19-11-6-3-7-18-16(22)14(11)20-15/h1-2,4-5,8H,3,6-7H2,(H,18,22)(H,19,20)
• InChIKey: BOXWGJMTJIWKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9613333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4969807
• LogD (pH = 7.4): 2.0623405
• Log P: 2.5099304
• Molar Refractivity: 96.5481 cm^3
• Polarizability: 33.888573 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: 2.82
• LOG S: -4.01
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 2