N-methyl-5-{[2-(naphthalen-2-yloxy)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 842249
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c1(nc(on1)CNC(=O)C(Oc1cc2c(cc1)cccc2)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C18H18N4O4/c1-11(25-14-8-7-12-5-3-4-6-13(12)9-14)17(23)20-10-15-21-16(22-26-15)18(24)19-2/h3-9,11H,10H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: FHSWNWZAXPAVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[2-(naphthalen-2-yloxy)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-{[2-(naphthalen-2-yloxy)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: N-methyl-5-({[2-(2-naphthyloxy)propanoyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.894947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.694643
• LogD (pH = 7.4): 1.6946305
• Log P: 1.6946431
• Molar Refractivity: 94.4605 cm^3
• Polarizability: 36.490414 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -3.42
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 6