N-(2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}ethyl)acetamide

• ChemBase ID: 592162
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-12(19)17-9-10-18-15(20)14-6-4-5-13(11-14)7-8-16(2,3)21/h4-6,11,21H,7-10H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: RJPNCHAEDXQTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}ethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.803938
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7324565
• LogD (pH = 7.4): 0.73245674
• Log P: 0.73245674
• Molar Refractivity: 82.6556 cm^3
• Polarizability: 31.492235 Å^3
• Polar Surface Area: 78.43 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: 0.26
• LOG S: -2.87
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7