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

• ChemBase ID: 387777
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1oc(cc1)C
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1ccc(o1)C
• InChI: InChI=1S/C19H19N3O3/c1-11-7-8-16(25-11)18-21-14-9-12(10-20-19(23)17(14)22-18)13-5-3-4-6-15(13)24-2/h3-8,12H,9-10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: SZUXIUFGTAMNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.092212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.187898
• LogD (pH = 7.4): 2.1195366
• Log P: 2.189177
• Molar Refractivity: 104.23 cm^3
• Polarizability: 35.725166 Å^3
• Polar Surface Area: 80.15 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: 2.83
• LOG S: -5.28
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 3