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

• ChemBase ID: 569138
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: n1nc(oc1CCC(=O)NCCC(=O)OC)CCCCc1ccccc1
• Canonical SMILES: COC(=O)CCNC(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-25-19(24)13-14-20-16(23)11-12-18-22-21-17(26-18)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,20,23)
• InChIKey: RJMSGZYIKPYZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4713471
• LogD (pH = 7.4): 1.4713471
• Log P: 1.4713471
• Molar Refractivity: 97.5552 cm^3
• Polarizability: 37.145306 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -4.94
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 11