N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 432594
• Molecular Formular: C14H18N4O4
• Molecular Mass: 306.31712
• Monoisotopic Mass: 306.13280508
• SMILES: n1c(onc1CNC(=O)c1noc(c1)CCC)C1OCCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C14H18N4O4/c1-2-4-9-7-10(17-21-9)13(19)15-8-12-16-14(22-18-12)11-5-3-6-20-11/h7,11H,2-6,8H2,1H3,(H,15,19)
• InChIKey: UUZFQOVOSDQXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-propyl-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.027687
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4516314
• LogD (pH = 7.4): 1.4516222
• Log P: 1.4516315
• Molar Refractivity: 78.2976 cm^3
• Polarizability: 28.654058 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.38
• LOG S: -2.42
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 6