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

• ChemBase ID: 533619
• Molecular Formular: C16H18ClN3OS
• Molecular Mass: 335.85162
• Monoisotopic Mass: 335.08591089
• SMILES: c12nc([nH]c1CCCNC2=O)CCSCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CSCCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H18ClN3OS/c17-12-5-3-11(4-6-12)10-22-9-7-14-19-13-2-1-8-18-16(21)15(13)20-14/h3-6H,1-2,7-10H2,(H,18,21)(H,19,20)
• InChIKey: HSGQETXZAWKHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9593441
• LogD (pH = 7.4): 2.9680235
• Log P: 2.9694412
• Molar Refractivity: 91.5465 cm^3
• Polarizability: 34.75732 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.06
• LOG S: -4.26
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5