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

• ChemBase ID: 385275
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(c(c(cc(c1)C(C)C)C(C)C)O)C(=O)NCCc1nc(on1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)c1cc(cc(c1O)C(C)C)C(C)C
• InChI: InChI=1S/C18H25N3O4/c1-10(2)12-7-13(11(3)4)17(23)14(8-12)18(24)19-6-5-15-20-16(9-22)25-21-15/h7-8,10-11,22-23H,5-6,9H2,1-4H3,(H,19,24)
• InChIKey: ACPLBFFWPZAEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.978711
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4258137
• LogD (pH = 7.4): 3.414698
• Log P: 3.4259574
• Molar Refractivity: 95.9773 cm^3
• Polarizability: 35.555523 Å^3
• Polar Surface Area: 108.48 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: 2.94
• LOG S: -3.66
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 7