11-(2,4-dimethoxy-3-methylphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase ID: 728996
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1C)OC)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H16N4O3/c1-8-14(23-2)5-4-9(15(8)24-3)16-18-10-6-12-13(7-11(10)19-16)21-17(22)20-12/h4-7H,1-3H3,(H,18,19)(H2,20,21,22)
• InChIKey: UUHVKSHIMQSKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2,4-dimethoxy-3-methylphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC Traditional name: 11-(2,4-dimethoxy-3-methylphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• Synonyms: 6-(2,4-dimethoxy-3-methylphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.059913
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6531036
• LogD (pH = 7.4): 2.6544151
• Log P: 2.6545167
• Molar Refractivity: 101.9745 cm^3
• Polarizability: 35.14022 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.13
• LOG S: -5.35
• Polar Surface Area: 95.79 Å^2
• Rotatable Bonds: 3