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

• ChemBase ID: 441346
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: n1nc(oc1CCC(=O)NCCCC(=O)OC)CCCCc1ccccc1
• Canonical SMILES: COC(=O)CCCNC(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C20H27N3O4/c1-26-20(25)12-7-15-21-17(24)13-14-19-23-22-18(27-19)11-6-5-10-16-8-3-2-4-9-16/h2-4,8-9H,5-7,10-15H2,1H3,(H,21,24)
• InChIKey: TUGBDDSIEDDKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7600082
• LogD (pH = 7.4): 1.7600083
• Log P: 1.7600083
• Molar Refractivity: 102.3102 cm^3
• Polarizability: 38.979652 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.21
• LOG S: -5.35
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 12