N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 784704
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: C(=O)(NC(c1ccc(cc1)C)CCO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H29NO3/c1-16-7-9-18(10-8-16)20(12-14-24)23-21(25)19-6-4-5-17(15-19)11-13-22(2,3)26/h4-10,15,20,24,26H,11-14H2,1-3H3,(H,23,25)
• InChIKey: ZPXLBRLNWJHPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[3-hydroxy-1-(4-methylphenyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.897377
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.378113
• LogD (pH = 7.4): 3.3781133
• Log P: 3.3781133
• Molar Refractivity: 105.7437 cm^3
• Polarizability: 40.410305 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.31
• LOG S: -4.62
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 8