N-tert-butyl-2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide

• ChemBase ID: 790413
• Molecular Formular: C20H32N2O4
• Molecular Mass: 364.47908
• Monoisotopic Mass: 364.23620751
• SMILES: N1(Cc2ccc(OCC(=O)NC(C)(C)C)cc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(cc1)OCC(=O)NC(C)(C)C
• InChI: InChI=1S/C20H32N2O4/c1-19(2,3)21-18(24)14-26-17-7-5-16(6-8-17)13-22-11-4-9-20(25,15-23)10-12-22/h5-8,23,25H,4,9-15H2,1-3H3,(H,21,24)
• InChIKey: WYDAKTVTXFNCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: N-tert-butyl-2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide
• Synonyms: N-(tert-butyl)-2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.801713
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2129645
• LogD (pH = 7.4): -0.49297664
• Log P: 0.7747367
• Molar Refractivity: 102.2238 cm^3
• Polarizability: 40.03126 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.63
• LOG S: -2.4
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7