3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(propan-2-yloxy)propyl]propanamide

• ChemBase ID: 554008
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCCCOC(C)C
• InChI: InChI=1S/C21H28N4O3/c1-15(2)27-13-5-12-22-19(26)9-11-21-25-24-20(28-21)10-8-16-14-23-18-7-4-3-6-17(16)18/h3-4,6-7,14-15,23H,5,8-13H2,1-2H3,(H,22,26)
• InChIKey: AIYLBFPYRDTADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(propan-2-yloxy)propyl]propanamide
• IUPAC Traditional name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(3-isopropoxypropyl)propanamide
• Synonyms: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(3-isopropoxypropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.311586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6064488
• LogD (pH = 7.4): 1.6064489
• Log P: 1.6064489
• Molar Refractivity: 108.9629 cm^3
• Polarizability: 42.229332 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -5.48
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 10