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

• ChemBase ID: 418714
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: n1nc(oc1CCC(=O)NCCC(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-2-25-19(24)13-14-20-16(23)11-12-18-22-21-17(26-18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-14H2,1H3,(H,20,23)
• InChIKey: JGMFIMNPSNUCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3835863
• LogD (pH = 7.4): 1.3835864
• Log P: 1.3835864
• Molar Refractivity: 97.7028 cm^3
• Polarizability: 37.145275 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: -5.14
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 10