N-[(5-methylthiophen-2-yl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 404129
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: n1nc(oc1CCC(=O)NCc1sc(cc1)C)CCCCc1ccccc1
• Canonical SMILES: O=C(NCc1ccc(s1)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C21H25N3O2S/c1-16-11-12-18(27-16)15-22-19(25)13-14-21-24-23-20(26-21)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12H,5-6,9-10,13-15H2,1H3,(H,22,25)
• InChIKey: RGRJGXQUIZMYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylthiophen-2-yl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[(5-methylthiophen-2-yl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[(5-methyl-2-thienyl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.83748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8936722
• LogD (pH = 7.4): 3.8936722
• Log P: 3.8936722
• Molar Refractivity: 108.5609 cm^3
• Polarizability: 40.82871 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -6.38
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 10