3-ethyl-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazin-2-one

• ChemBase ID: 597994
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: N1(C(C(=O)NCC1)CC)C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N5O3/c1-2-16-20(27)21-9-10-25(16)19(26)8-7-17-23-24-18(28-17)11-13-12-22-15-6-4-3-5-14(13)15/h3-6,12,16,22H,2,7-11H2,1H3,(H,21,27)
• InChIKey: HBIPIMDACWSLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazin-2-one
• IUPAC Traditional name: 3-ethyl-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazin-2-one
• Synonyms: 3-ethyl-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.225667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41366744
• LogD (pH = 7.4): 0.41366696
• Log P: 0.41366753
• Molar Refractivity: 104.0347 cm^3
• Polarizability: 40.26376 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -2.98
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 5