{5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazol-2-yl]furan-2-yl}methanol

• ChemBase ID: 318201
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: c1(n(CC2Oc3c(OC2)cccc3)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1CC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H16N2O4/c20-10-12-5-6-16(22-12)17-18-7-8-19(17)9-13-11-21-14-3-1-2-4-15(14)23-13/h1-8,13,20H,9-11H2
• InChIKey: BFTHCSHKIDLRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazol-2-yl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)imidazol-2-yl]furan-2-yl}methanol
• Synonyms: {5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazol-2-yl]-2-furyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6061758
• LogD (pH = 7.4): 1.6895432
• Log P: 1.6907406
• Molar Refractivity: 92.812 cm^3
• Polarizability: 32.420834 Å^3
• Polar Surface Area: 69.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.07
• Polar Surface Area: 69.65 Å^2
• Rotatable Bonds: 4