{5-[1-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]furan-2-yl}methanol

• ChemBase ID: 531478
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: n1(c(c2oc(cc2)CO)ncc1)c1cc2c(cc1C)OCO2
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1cc2OCOc2cc1C
• InChI: InChI=1S/C16H14N2O4/c1-10-6-14-15(21-9-20-14)7-12(10)18-5-4-17-16(18)13-3-2-11(8-19)22-13/h2-7,19H,8-9H2,1H3
• InChIKey: QCIOCLCSSHGZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[1-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[1-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazol-2-yl]furan-2-yl}methanol
• Synonyms: {5-[1-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-furyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.701219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.066505
• LogD (pH = 7.4): 2.1101418
• Log P: 2.1107335
• Molar Refractivity: 99.0004 cm^3
• Polarizability: 31.24557 Å^3
• Polar Surface Area: 69.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -3.38
• Polar Surface Area: 69.65 Å^2
• Rotatable Bonds: 3