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

• ChemBase ID: 370186
• Molecular Formular: C13H11N5O2S
• Molecular Mass: 301.32374
• Monoisotopic Mass: 301.06334562
• SMILES: n1c(noc1CN(C(=O)c1nsnc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1nsnc1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C13H11N5O2S/c1-18(13(19)10-7-14-21-17-10)8-11-15-12(16-20-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: PJQMMENPUSHJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.034145
• LogD (pH = 7.4): 2.0341454
• Log P: 2.0341454
• Molar Refractivity: 89.3008 cm^3
• Polarizability: 28.868607 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.42
• LOG S: -3.46
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4