2-[(3-chlorophenyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 373565
• Molecular Formular: C14H14ClN3O
• Molecular Mass: 275.73346
• Monoisotopic Mass: 275.08253976
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H14ClN3O/c15-10-4-1-3-9(7-10)8-12-17-11-5-2-6-16-14(19)13(11)18-12/h1,3-4,7H,2,5-6,8H2,(H,16,19)(H,17,18)
• InChIKey: VNFDBGBQKOLSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(3-chlorobenzyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.638469
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.118853
• LogD (pH = 7.4): 2.1226726
• Log P: 2.1249425
• Molar Refractivity: 74.5254 cm^3
• Polarizability: 28.018888 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.55
• LOG S: -3.39
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2