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

• ChemBase ID: 651775
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1c(noc1CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H24N4O3/c1-21(2,27)11-8-15-4-6-17(7-5-15)20(26)25(3)14-18-23-19(24-28-18)16-9-12-22-13-10-16/h4-7,9-10,12-13,27H,8,11,14H2,1-3H3
• InChIKey: XZXLAGZCQLAXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5548754
• LogD (pH = 7.4): 2.5554175
• Log P: 2.5554245
• Molar Refractivity: 117.9686 cm^3
• Polarizability: 40.682686 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -3.45
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7