4-(3-hydroxy-3-methylbutyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase ID: 401022
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: n1c(cc(o1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-22(2,26)13-12-16-8-10-18(11-9-16)21(25)23-15-19-14-20(24-27-19)17-6-4-3-5-7-17/h3-11,14,26H,12-13,15H2,1-2H3,(H,23,25)
• InChIKey: AWJUWIBXYAENGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[(3-phenyl-5-isoxazolyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.752689
• LogD (pH = 7.4): 3.7526894
• Log P: 3.7526894
• Molar Refractivity: 105.9583 cm^3
• Polarizability: 41.282276 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: 2.77
• LOG S: -4.22
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7