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

• ChemBase ID: 506615
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c12nc(c3nc4c(o3)cccc4)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H18N4O3/c1-27-14-6-4-5-12(9-14)13-10-16-18(20(26)22-11-13)25-19(23-16)21-24-15-7-2-3-8-17(15)28-21/h2-9,13H,10-11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: QKOMDHDTRHXJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7184367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6312099
• LogD (pH = 7.4): 2.0908532
• Log P: 2.6535335
• Molar Refractivity: 123.3199 cm^3
• Polarizability: 39.923363 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -5.38
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 3