5-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 314928
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: c1(nc(on1)CNC(=O)C(c1c(C)cccc1)N(C)C)C(=O)N
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1onc(n1)C(=O)N)C
• InChI: InChI=1S/C15H19N5O3/c1-9-6-4-5-7-10(9)12(20(2)3)15(22)17-8-11-18-14(13(16)21)19-23-11/h4-7,12H,8H2,1-3H3,(H2,16,21)(H,17,22)
• InChIKey: CFJPRWVTKXIWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-({[(dimethylamino)(2-methylphenyl)acetyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.868529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1654279
• LogD (pH = 7.4): 0.43320653
• Log P: 0.7362742
• Molar Refractivity: 85.4857 cm^3
• Polarizability: 31.648415 Å^3
• Polar Surface Area: 114.35 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: 0.65
• LOG S: -2.07
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 6