2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase ID: 657266
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N(C(=O)CNCC(CO)(C)C)C(c1ccc(cc1)C)C
• Canonical SMILES: OCC(CNCC(=O)NC(c1ccc(cc1)C)C)(C)C
• InChI: InChI=1S/C16H26N2O2/c1-12-5-7-14(8-6-12)13(2)18-15(20)9-17-10-16(3,4)11-19/h5-8,13,17,19H,9-11H2,1-4H3,(H,18,20)
• InChIKey: YTYWLXYGPHVOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
• Synonyms: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619805
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.181498
• LogD (pH = 7.4): 0.4511053
• Log P: 1.6978407
• Molar Refractivity: 81.4865 cm^3
• Polarizability: 32.01883 Å^3
• Polar Surface Area: 61.36 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: 2.05
• LOG S: -2.98
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7