N-(1-hydroxy-2-methylpropan-2-yl)-4-pentanamidobenzamide

• ChemBase ID: 505915
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(NC(CO)(C)C)c1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NC(CO)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-4-5-6-14(20)17-13-9-7-12(8-10-13)15(21)18-16(2,3)11-19/h7-10,19H,4-6,11H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: ZFVGUYVQVKJLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-4-pentanamidobenzamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-4-pentanamidobenzamide
• Synonyms: N-(2-hydroxy-1,1-dimethylethyl)-4-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567228
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8819952
• LogD (pH = 7.4): 1.8819951
• Log P: 1.8819954
• Molar Refractivity: 84.0743 cm^3
• Polarizability: 31.555979 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.91
• LOG S: -2.96
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7