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

• ChemBase ID: 621461
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCC(CC)C
• Canonical SMILES: CCC(CNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H27N3O3/c1-4-14(2)13-20-17(23)10-12-19-22-21-18(25-19)11-7-15-5-8-16(24-3)9-6-15/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,20,23)
• InChIKey: WXPRRLACAISHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.25252
• LogD (pH = 7.4): 2.2525203
• Log P: 2.2525203
• Molar Refractivity: 97.6085 cm^3
• Polarizability: 37.025562 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -4.41
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8