methyl 4-{3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamido}butanoate

• ChemBase ID: 405081
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n1c(oc(n1)CCC(=O)NCCCC(=O)OC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COC(=O)CCCNC(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-28-21(27)8-5-15-23-19(26)13-14-20-24-25-22(29-20)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,23,26)
• InChIKey: TYZIPBXUQSFGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamido}butanoate
• IUPAC Traditional name: methyl 4-{3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamido}butanoate
• Synonyms: methyl 4-({3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]propanoyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 119.5824 cm^3
• Polarizability: 43.36393 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 15.32702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1408932
• LogD (pH = 7.4): 2.1408935
• Log P: 2.1408935

供应商提供(Chembridge)

• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -5.83