N-[2-(4-methoxyphenyl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 380025
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: n1nc(oc1CCC(=O)NCCc1ccc(cc1)OC)CCCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-29-21-13-11-20(12-14-21)17-18-25-22(28)15-16-24-27-26-23(30-24)10-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-14H,5-6,9-10,15-18H2,1H3,(H,25,28)
• InChIKey: NNGKKJCQOVUYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.46592
• LogD (pH = 7.4): 3.46592
• Log P: 3.46592
• Molar Refractivity: 117.8329 cm^3
• Polarizability: 44.76692 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -6.16
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 11