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

• ChemBase ID: 713446
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c12c([nH]c(n1)CSc1n(ccn1)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CSc1nccn1C
• InChI: InChI=1S/C19H21N5O2S/c1-24-8-7-20-19(24)27-11-16-22-14-9-12(10-21-18(25)17(14)23-16)13-5-3-4-6-15(13)26-2/h3-8,12H,9-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: MAUIFSQHEIACES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.516979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6412344
• LogD (pH = 7.4): 1.8030562
• Log P: 1.8085777
• Molar Refractivity: 105.7587 cm^3
• Polarizability: 39.90839 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -3.2
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5