1-[3-(5-methylfuran-2-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 380213
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: c1(c2c3c(cs2)OCCO3)nc(nn1CC(O)CC)c1oc(cc1)C
• Canonical SMILES: CCC(Cn1nc(nc1c1scc2c1OCCO2)c1ccc(o1)C)O
• InChI: InChI=1S/C17H19N3O4S/c1-3-11(21)8-20-17(15-14-13(9-25-15)22-6-7-23-14)18-16(19-20)12-5-4-10(2)24-12/h4-5,9,11,21H,3,6-8H2,1-2H3
• InChIKey: SREIOHZRLBRUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methylfuran-2-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[3-(5-methylfuran-2-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5776546
• LogD (pH = 7.4): 2.5776548
• Log P: 2.5776548
• Molar Refractivity: 125.2712 cm^3
• Polarizability: 36.369904 Å^3
• Polar Surface Area: 82.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.86
• LOG S: -4.28
• Polar Surface Area: 82.54 Å^2
• Rotatable Bonds: 5