2-[5-(5-chloro-7-methoxy-1-benzofuran-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 545989
• Molecular Formular: C16H18ClN3O3S
• Molecular Mass: 367.85042
• Monoisotopic Mass: 367.07574013
• SMILES: c1(c2oc3c(c2)cc(cc3OC)Cl)nc(nn1CCO)CCSC
• Canonical SMILES: OCCn1nc(nc1c1cc2c(o1)c(OC)cc(c2)Cl)CCSC
• InChI: InChI=1S/C16H18ClN3O3S/c1-22-12-9-11(17)7-10-8-13(23-15(10)12)16-18-14(3-6-24-2)19-20(16)4-5-21/h7-9,21H,3-6H2,1-2H3
• InChIKey: ZYOGSXYRYNWJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(5-chloro-7-methoxy-1-benzofuran-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(5-chloro-7-methoxy-1-benzofuran-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-{5-(5-chloro-7-methoxy-1-benzofuran-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.26
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.79

JChem

• Molar Refractivity: 117.2216 cm^3
• Polarizability: 38.049866 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.381943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0355117
• LogD (pH = 7.4): 3.0355153
• Log P: 3.0355155