3-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 604801
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(nc(no1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C16H20N4O4/c1-16(2,23)8-7-10-3-5-11(6-4-10)14(22)18-9-12-19-15(13(17)21)24-20-12/h3-6,23H,7-9H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: HXFRYGYVLMNJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-({[4-(3-hydroxy-3-methylbutyl)benzoyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.142784
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6743221
• LogD (pH = 7.4): 0.67427194
• Log P: 0.6743229
• Molar Refractivity: 88.557 cm^3
• Polarizability: 32.410767 Å^3
• Polar Surface Area: 131.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.01
• LOG S: -2.94
• Polar Surface Area: 131.34 Å^2
• Rotatable Bonds: 7