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

• ChemBase ID: 776690
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1c(c2cc3c(OCCO3)cc2)ncnc1OC
• Canonical SMILES: COc1ncnc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H12N2O3/c1-16-13-7-10(14-8-15-13)9-2-3-11-12(6-9)18-5-4-17-11/h2-3,6-8H,4-5H2,1H3
• InChIKey: QJUIVIGDJNNJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0322387
• LogD (pH = 7.4): 2.0327237
• Log P: 2.0327299
• Molar Refractivity: 65.2206 cm^3
• Polarizability: 26.311892 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -3.33
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 2