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

• ChemBase ID: 527953
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c12c([nH]c(n1)COCCC)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: CCCOCc1[nH]c2c(n1)C(=O)NCC(C2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-2-7-23-10-15-20-14-8-12(9-19-17(22)16(14)21-15)11-3-5-13(18)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: HDACVEXDJOHQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.133839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4923882
• LogD (pH = 7.4): 2.4876006
• Log P: 2.4945884
• Molar Refractivity: 90.0961 cm^3
• Polarizability: 34.24115 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -4.09
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5