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

• ChemBase ID: 476381
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1ncccc1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1ccccn1
• InChI: InChI=1S/C19H18N4O2/c1-25-16-8-3-2-6-13(16)12-10-15-17(19(24)21-11-12)23-18(22-15)14-7-4-5-9-20-14/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: QFOMOYXKWSSTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.393484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.097034
• LogD (pH = 7.4): 2.0609262
• Log P: 2.097547
• Molar Refractivity: 104.1605 cm^3
• Polarizability: 36.186863 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.17
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3