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

• ChemBase ID: 843985
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c12c([nH]c(n1)CSCC)CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: CCSCc1nc2c([nH]1)CC(CNC2=O)c1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O2S/c1-3-23-10-15-19-14-8-12(9-18-17(21)16(14)20-15)11-5-4-6-13(7-11)22-2/h4-7,12H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: KEMCZWOBAOESSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.528191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8891139
• LogD (pH = 7.4): 1.8913788
• Log P: 1.8942682
• Molar Refractivity: 93.3065 cm^3
• Polarizability: 35.4034 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: 2.48
• LOG S: -3.74
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5