7,7-dimethyl-2-[(propane-2-sulfonyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 505097
• Molecular Formular: C13H21N3O3S
• Molecular Mass: 299.38914
• Monoisotopic Mass: 299.13036255
• SMILES: c12c([nH]c(n1)CS(=O)(=O)C(C)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CS(=O)(=O)C(C)C)(C)C
• InChI: InChI=1S/C13H21N3O3S/c1-8(2)20(18,19)6-10-15-9-5-13(3,4)7-14-12(17)11(9)16-10/h8H,5-7H2,1-4H3,(H,14,17)(H,15,16)
• InChIKey: VXRQVUWSKGZUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-[(propane-2-sulfonyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7,7-dimethyl-2-[(propane-2-sulfonyl)methyl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[(isopropylsulfonyl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7095885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3611846
• LogD (pH = 7.4): 0.21628985
• Log P: 0.36421806
• Molar Refractivity: 76.5947 cm^3
• Polarizability: 30.067385 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.5
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3