N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 422515
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H16N4O4/c1-22-10-14-18-15(24-20-14)7-8-17-16(21)12-9-13(23-19-12)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,17,21)
• InChIKey: BVBGHGLULYMRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7449255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5552354
• LogD (pH = 7.4): 1.5552336
• Log P: 1.5552354
• Molar Refractivity: 86.4497 cm^3
• Polarizability: 32.91421 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.33
• LOG S: -3.19
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 7