2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethoxy-1,3,5-triazine

• ChemBase ID: 404920
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: n1c(nc(nc1OC)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1nc(OC)nc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H13N3O4/c1-17-12-14-11(15-13(16-12)18-2)8-3-4-9-10(7-8)20-6-5-19-9/h3-4,7H,5-6H2,1-2H3
• InChIKey: WNWZLQUHORDOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethoxy-1,3,5-triazine
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethoxy-1,3,5-triazine
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethoxy-1,3,5-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4483633
• LogD (pH = 7.4): 2.448364
• Log P: 2.448364
• Molar Refractivity: 81.7085 cm^3
• Polarizability: 27.336952 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.84
• LOG S: -3.64
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 3