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

• ChemBase ID: 318685
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: n1c(c(c2cc3c(OCCO3)cc2)cnc1OC)OC
• Canonical SMILES: COc1nc(OC)ncc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H14N2O4/c1-17-13-10(8-15-14(16-13)18-2)9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: FPYKXJQGZSUTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1678238
• LogD (pH = 7.4): 2.167992
• Log P: 2.1679943
• Molar Refractivity: 72.0018 cm^3
• Polarizability: 28.847147 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.92
• LOG S: -3.69
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 3