2-{3-[(dimethylamino)methyl]phenyl}-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 768173
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1cc(CN(C)C)ccc1
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1cccc(c1)CN(C)C
• InChI: InChI=1S/C23H26N4O2/c1-27(2)14-15-6-4-8-17(10-15)22-25-20-12-18(13-24-23(28)21(20)26-22)16-7-5-9-19(11-16)29-3/h4-11,18H,12-14H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: CAMLSEAYRQGBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(dimethylamino)methyl]phenyl}-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-{3-[(dimethylamino)methyl]phenyl}-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-{3-[(dimethylamino)methyl]phenyl}-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.433938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33536708
• LogD (pH = 7.4): 1.2594779
• Log P: 2.5042143
• Molar Refractivity: 125.2321 cm^3
• Polarizability: 44.129215 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -5.52
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5