3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase ID: 603123
• Molecular Formular: C17H28N2O2
• Molecular Mass: 292.41642
• Monoisotopic Mass: 292.21507815
• SMILES: c1(CN(C(CC(=O)NC)C)C)cc(C(C)(C)C)ccc1O
• Canonical SMILES: CNC(=O)CC(N(Cc1cc(ccc1O)C(C)(C)C)C)C
• InChI: InChI=1S/C17H28N2O2/c1-12(9-16(21)18-5)19(6)11-13-10-14(17(2,3)4)7-8-15(13)20/h7-8,10,12,20H,9,11H2,1-6H3,(H,18,21)
• InChIKey: ORPBOCPNBAONHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC Traditional name: 3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](methyl)amino}-N-methylbutanamide
• Synonyms: 3-[(5-tert-butyl-2-hydroxybenzyl)(methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.524345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.65304315
• LogD (pH = 7.4): 0.68092406
• Log P: 1.6667844
• Molar Refractivity: 87.1692 cm^3
• Polarizability: 33.84381 Å^3
• Polar Surface Area: 52.57 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: 2.42
• LOG S: -2.82
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6