6-(2H-1,3-benzodioxol-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase ID: 442900
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c12c(nc3n1CCCC3)C(c1cc3c(OCO3)cc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccc3c(c2)OCO3)c2c(N1)n1CCCCc1n2
• InChI: InChI=1S/C17H17N3O3/c21-15-8-11(10-4-5-12-13(7-10)23-9-22-12)16-17(19-15)20-6-2-1-3-14(20)18-16/h4-5,7,11H,1-3,6,8-9H2,(H,19,21)
• InChIKey: YCBBLJFQJPYNRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-(1,3-benzodioxol-5-yl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5157995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2434169
• LogD (pH = 7.4): 1.6698357
• Log P: 1.6796919
• Molar Refractivity: 83.2403 cm^3
• Polarizability: 31.703608 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -2.98
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 1