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

• ChemBase ID: 457751
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)C1CCOCC1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)C1CCOCC1
• InChI: InChI=1S/C19H23N3O3/c1-24-16-5-3-2-4-14(16)13-10-15-17(19(23)20-11-13)22-18(21-15)12-6-8-25-9-7-12/h2-5,12-13H,6-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: HLHYNWNHGZOOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.297197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4169555
• LogD (pH = 7.4): 1.4477721
• Log P: 1.4486693
• Molar Refractivity: 94.7792 cm^3
• Polarizability: 35.92262 Å^3
• Polar Surface Area: 76.24 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: 0.84
• LOG S: -2.4
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3