3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide

• ChemBase ID: 481124
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NC(Cc1sccc1)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NC(Cc1cccs1)C
• InChI: InChI=1S/C21H25N3O3S/c1-15(13-18-7-4-12-28-18)22-19(25)9-11-21-24-23-20(27-21)10-8-16-5-3-6-17(14-16)26-2/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,22,25)
• InChIKey: IMIVGPXPALBVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• Synonyms: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-methyl-2-(2-thienyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.894898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.906239
• LogD (pH = 7.4): 2.906239
• Log P: 2.906239
• Molar Refractivity: 110.05 cm^3
• Polarizability: 41.602276 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -5.28
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 9