2-[5-chloro-2-(propan-2-yloxy)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 427129
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: c12nc(c3c(OC(C)C)ccc(c3)Cl)[nH]c1CCCNC2=O
• Canonical SMILES: CC(Oc1ccc(cc1c1nc2c([nH]1)CCCNC2=O)Cl)C
• InChI: InChI=1S/C16H18ClN3O2/c1-9(2)22-13-6-5-10(17)8-11(13)15-19-12-4-3-7-18-16(21)14(12)20-15/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: YDNCSPUHBWUHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-chloro-2-(propan-2-yloxy)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(5-chloro-2-isopropoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(5-chloro-2-isopropoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.498838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8071258
• LogD (pH = 7.4): 2.7789507
• Log P: 2.8080199
• Molar Refractivity: 96.095 cm^3
• Polarizability: 33.12452 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -5.15
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3