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

• ChemBase ID: 621611
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: c12c([nH]c(n1)CS(=O)(=O)CC(C)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CS(=O)(=O)CC(C)C
• InChI: InChI=1S/C19H25N3O4S/c1-12(2)10-27(24,25)11-17-21-15-8-13(9-20-19(23)18(15)22-17)14-6-4-5-7-16(14)26-3/h4-7,12-13H,8-11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: QADNWWFGVDHRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.34666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2771255
• LogD (pH = 7.4): 1.2404956
• Log P: 1.281081
• Molar Refractivity: 103.4146 cm^3
• Polarizability: 40.234783 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.42
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 6