3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(naphthalen-1-yl)ethyl]propanamide

• ChemBase ID: 578023
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(NC(c1cccc2c1cccc2)C)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C21H20N4O3/c1-13-12-18(25-28-13)21-24-23-20(27-21)11-10-19(26)22-14(2)16-9-5-7-15-6-3-4-8-17(15)16/h3-9,12,14H,10-11H2,1-2H3,(H,22,26)
• InChIKey: NUIYFKMVXURFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(naphthalen-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(naphthalen-1-yl)ethyl]propanamide
• Synonyms: 3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]-N-[1-(1-naphthyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.89265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4245987
• LogD (pH = 7.4): 2.4245987
• Log P: 2.4245987
• Molar Refractivity: 115.8394 cm^3
• Polarizability: 40.99403 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -5.55
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6