2-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 653121
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C16H17N3O3/c1-16(2)6-10-13(15(20)17-7-16)19-14(18-10)9-3-4-11-12(5-9)22-8-21-11/h3-5H,6-8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: JRSSNFXBIOONMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8856945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9532263
• LogD (pH = 7.4): 1.9422266
• Log P: 1.9544708
• Molar Refractivity: 90.2962 cm^3
• Polarizability: 31.203615 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.56
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 1