3-chloro-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 494046
• Molecular Formular: C15H12ClN3O2S
• Molecular Mass: 333.79268
• Monoisotopic Mass: 333.03387532
• SMILES: c1(C(=O)N(Cc2oc(nn2)c2ccccc2)C)c(ccs1)Cl
• Canonical SMILES: CN(C(=O)c1sccc1Cl)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H12ClN3O2S/c1-19(15(20)13-11(16)7-8-22-13)9-12-17-18-14(21-12)10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: QNCQIRTWELOQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide
• Synonyms: 3-chloro-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5920138
• LogD (pH = 7.4): 2.5920138
• Log P: 2.5920138
• Molar Refractivity: 96.5913 cm^3
• Polarizability: 32.45225 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -3.69
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4