3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(1-phenylbutyl)propanamide

• ChemBase ID: 576490
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NC(c1ccccc1)CCC
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O2/c1-2-8-20(17-9-4-3-5-10-17)26-22(29)13-14-23-27-28-24(30-23)15-18-16-25-21-12-7-6-11-19(18)21/h3-7,9-12,16,20,25H,2,8,13-15H2,1H3,(H,26,29)
• InChIKey: KMWZEBNMZYMGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(1-phenylbutyl)propanamide
• IUPAC Traditional name: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(1-phenylbutyl)propanamide
• Synonyms: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(1-phenylbutyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.483652
• LogD (pH = 7.4): 3.483652
• Log P: 3.483652
• Molar Refractivity: 117.442 cm^3
• Polarizability: 45.690613 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -6.27
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7