N-ethyl-2-[(prop-2-en-1-yl)amino]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase ID: 766496
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccccc1NCC=C)CC
• InChI: InChI=1S/C18H24N4O2/c1-4-9-17-20-16(21-24-17)13-22(6-3)18(23)14-10-7-8-11-15(14)19-12-5-2/h5,7-8,10-11,19H,2,4,6,9,12-13H2,1,3H3
• InChIKey: KHECXCNSAJNILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[(prop-2-en-1-yl)amino]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC Traditional name: N-ethyl-2-(prop-2-en-1-ylamino)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• Synonyms: 2-(allylamino)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.921844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8026285
• LogD (pH = 7.4): 3.8031564
• Log P: 3.8031633
• Molar Refractivity: 97.4429 cm^3
• Polarizability: 35.26144 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.01
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 9