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

• ChemBase ID: 647327
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: n1c(onc1C(C)C)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC(c1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)16-21-18(25-22-16)13(3)20-17(23)15-8-6-14(7-9-15)10-11-19(4,5)24/h6-9,12-13,24H,10-11H2,1-5H3,(H,20,23)
• InChIKey: HFPAZOBIMSAMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.701875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4203923
• LogD (pH = 7.4): 3.4203923
• Log P: 3.4203923
• Molar Refractivity: 98.1374 cm^3
• Polarizability: 36.754498 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.14
• LOG S: -3.55
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 7