N-(6-hydroxy-6-methylheptan-2-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase ID: 535049
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC(CCCC(O)(C)C)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C22H33N3O4/c1-16(8-7-15-22(2,3)27)23-19(26)12-14-21-25-24-20(29-21)13-11-17-9-5-6-10-18(17)28-4/h5-6,9-10,16,27H,7-8,11-15H2,1-4H3,(H,23,26)
• InChIKey: LTGLBPGOLVZLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-hydroxy-6-methylheptan-2-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC Traditional name: N-(6-hydroxy-6-methylheptan-2-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-(5-hydroxy-1,5-dimethylhexyl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119164
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.009164
• LogD (pH = 7.4): 2.009164
• Log P: 2.009164
• Molar Refractivity: 113.1424 cm^3
• Polarizability: 43.17849 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.37
• LOG S: -5.48
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 11