N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 386587
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCc1nnc(o1)CCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C19H23N5O2S/c1-24-13-11-21-19(24)27-14-12-20-16(25)8-10-18-23-22-17(26-18)9-7-15-5-3-2-4-6-15/h2-6,11,13H,7-10,12,14H2,1H3,(H,20,25)
• InChIKey: WJMKLGUXFSRJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5033876
• LogD (pH = 7.4): 1.6781418
• Log P: 1.6810284
• Molar Refractivity: 107.176 cm^3
• Polarizability: 40.230312 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.44
• LOG S: -5.65
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 10