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

• ChemBase ID: 563530
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCc1c(cncc1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCc1ccncc1C
• InChI: InChI=1S/C21H24N4O3/c1-15-13-22-12-11-17(15)14-23-19(26)8-10-21-25-24-20(28-21)9-7-16-5-3-4-6-18(16)27-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,26)
• InChIKey: YVGHXNSBXQHVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.60563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3081278
• LogD (pH = 7.4): 1.5785098
• Log P: 1.5838705
• Molar Refractivity: 106.7602 cm^3
• Polarizability: 40.121227 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.21
• LOG S: -4.59
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 8