5-(2-chlorophenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)furan-2-carboxamide

• ChemBase ID: 563880
• Molecular Formular: C16H14ClN3O3S
• Molecular Mass: 363.81866
• Monoisotopic Mass: 363.04444
• SMILES: n1c(noc1CNC(=O)c1oc(c2c(Cl)cccc2)cc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C16H14ClN3O3S/c1-24-9-14-19-15(23-20-14)8-18-16(21)13-7-6-12(22-13)10-4-2-3-5-11(10)17/h2-7H,8-9H2,1H3,(H,18,21)
• InChIKey: DHSORKXYYWYEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 5-(2-chlorophenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)furan-2-carboxamide
• Synonyms: 5-(2-chlorophenyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9152136
• LogD (pH = 7.4): 2.9152136
• Log P: 2.9152136
• Molar Refractivity: 93.9028 cm^3
• Polarizability: 36.193283 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.28
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6