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

• ChemBase ID: 696738
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c12nc(c3nc4c(o3)cccc4C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C15H14N4O2/c1-8-4-2-6-10-11(8)19-15(21-10)13-17-9-5-3-7-16-14(20)12(9)18-13/h2,4,6H,3,5,7H2,1H3,(H,16,20)(H,17,18)
• InChIKey: JSZGIDHTQRGDCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1775427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7540565
• LogD (pH = 7.4): 1.0617216
• Log P: 1.8258494
• Molar Refractivity: 97.3313 cm^3
• Polarizability: 29.658072 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -2.96
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 1