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

• ChemBase ID: 540955
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1(n(CC2OCCOC2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1CC1COCCO1
• InChI: InChI=1S/C13H16N2O4/c16-8-10-1-2-12(19-10)13-14-3-4-15(13)7-11-9-17-5-6-18-11/h1-4,11,16H,5-9H2
• InChIKey: YMDUOPKFELZOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.025823247
• LogD (pH = 7.4): 0.10921354
• Log P: 0.11041122
• Molar Refractivity: 77.8836 cm^3
• Polarizability: 26.573452 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: -1.18
• LOG S: -0.12
• Polar Surface Area: 69.65 Å^2
• Rotatable Bonds: 4