ethyl 4-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine-1-carboxylate

• ChemBase ID: 746180
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H26N4O4/c1-3-27-20(26)24-11-9-23(10-12-24)19(25)8-7-17-21-22-18(28-17)14-16-6-4-5-15(2)13-16/h4-6,13H,3,7-12,14H2,1-2H3
• InChIKey: MIXDBMVHURZMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-{3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0639614
• LogD (pH = 7.4): 1.0639615
• Log P: 1.0639615
• Molar Refractivity: 104.8305 cm^3
• Polarizability: 39.408543 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.96
• LOG S: -4.54
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5