3-{5-[5-(hydroxymethyl)furan-2-yl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 514164
• Molecular Formular: C14H19N3O5S
• Molecular Mass: 341.38276
• Monoisotopic Mass: 341.10454172
• SMILES: c1(n(nc(n1)CCOC)C1CS(=O)(=O)CC1)c1oc(cc1)CO
• Canonical SMILES: COCCc1nn(c(n1)c1ccc(o1)CO)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H19N3O5S/c1-21-6-4-13-15-14(12-3-2-11(8-18)22-12)17(16-13)10-5-7-23(19,20)9-10/h2-3,10,18H,4-9H2,1H3
• InChIKey: KVBZXGUZIRALGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[5-(hydroxymethyl)furan-2-yl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{5-[5-(hydroxymethyl)furan-2-yl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: {5-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2-furyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.686658
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.785882
• LogD (pH = 7.4): -0.78587925
• Log P: -0.785879
• Molar Refractivity: 104.6496 cm^3
• Polarizability: 32.93472 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.66
• LOG S: -0.27
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 6