3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(methylsulfanyl)propyl]propanamide

• ChemBase ID: 599274
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C17H23N3O2S/c1-13-5-3-6-14(11-13)12-17-20-19-16(22-17)8-7-15(21)18-9-4-10-23-2/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,18,21)
• InChIKey: FRCWMCGYQNNVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(methylsulfanyl)propyl]propanamide
• IUPAC Traditional name: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(methylsulfanyl)propyl]propanamide
• Synonyms: 3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-[3-(methylthio)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7984086
• LogD (pH = 7.4): 1.7984087
• Log P: 1.7984087
• Molar Refractivity: 95.0776 cm^3
• Polarizability: 35.718025 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -5.05
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8