3-(3-hydroxy-3-methylbutyl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase ID: 429128
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(nc(on1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C19H21N5O3/c1-19(2,26)8-7-13-5-3-6-14(11-13)18(25)22-12-15-23-17(24-27-15)16-20-9-4-10-21-16/h3-6,9-11,26H,7-8,12H2,1-2H3,(H,22,25)
• InChIKey: GWNVJTAJNJZMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476713
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3264594
• LogD (pH = 7.4): 2.3264594
• Log P: 2.3264594
• Molar Refractivity: 122.168 cm^3
• Polarizability: 37.34029 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.21
• LOG S: -2.91
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 7