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

• ChemBase ID: 738094
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)C1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)C1CCOCC1
• InChI: InChI=1S/C18H20ClN3O2/c19-14-3-1-11(2-4-14)13-9-15-16(18(23)20-10-13)22-17(21-15)12-5-7-24-8-6-12/h1-4,12-13H,5-10H2,(H,20,23)(H,21,22)
• InChIKey: HAUAYVOCINNCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.297829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1786268
• LogD (pH = 7.4): 2.2094882
• Log P: 2.2103853
• Molar Refractivity: 93.1208 cm^3
• Polarizability: 35.28361 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.03
• LOG S: -3.46
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2