N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 586067
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(cc(no1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C19H24N2O3/c1-19(2,23)9-8-13-4-3-5-15(10-13)18(22)20-12-16-11-17(24-21-16)14-6-7-14/h3-5,10-11,14,23H,6-9,12H2,1-2H3,(H,20,22)
• InChIKey: IDIIESHZEGKGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(5-cyclopropyl-3-isoxazolyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.504414
• LogD (pH = 7.4): 2.504415
• Log P: 2.504415
• Molar Refractivity: 93.1375 cm^3
• Polarizability: 35.051838 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.49
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7