N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 321693
• Molecular Formular: C16H15ClN4O3S
• Molecular Mass: 378.8333
• Monoisotopic Mass: 378.05533904
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCC(c2c(Cl)cccc2)O)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCC(c1ccccc1Cl)O
• InChI: InChI=1S/C16H15ClN4O3S/c17-12-4-2-1-3-11(12)13(22)7-18-15(23)14-6-5-10(24-14)8-25-16-19-9-20-21-16/h1-6,9,13,22H,7-8H2,(H,18,23)(H,19,20,21)
• InChIKey: CIQQNLVIQPKYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834149
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4239697
• LogD (pH = 7.4): 1.4102459
• Log P: 1.424326
• Molar Refractivity: 97.9004 cm^3
• Polarizability: 36.34314 Å^3
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.97
• LOG S: -2.79
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 7