N-benzyl-2-hydroxy-N-(3-hydroxy-2-methylpropyl)-5-methylbenzamide

• ChemBase ID: 400573
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: c1(C(=O)N(CC(CO)C)Cc2ccccc2)c(ccc(c1)C)O
• Canonical SMILES: OCC(CN(C(=O)c1cc(C)ccc1O)Cc1ccccc1)C
• InChI: InChI=1S/C19H23NO3/c1-14-8-9-18(22)17(10-14)19(23)20(11-15(2)13-21)12-16-6-4-3-5-7-16/h3-10,15,21-22H,11-13H2,1-2H3
• InChIKey: RQWUFLSRHIFWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-hydroxy-N-(3-hydroxy-2-methylpropyl)-5-methylbenzamide
• IUPAC Traditional name: N-benzyl-2-hydroxy-N-(3-hydroxy-2-methylpropyl)-5-methylbenzamide
• Synonyms: N-benzyl-2-hydroxy-N-(3-hydroxy-2-methylpropyl)-5-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.527091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7043436
• LogD (pH = 7.4): 3.6737099
• Log P: 3.7047486
• Molar Refractivity: 92.1386 cm^3
• Polarizability: 34.947086 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -3.81
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6