N-[2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]acetamide

• ChemBase ID: 438597
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C15H20N2O3/c1-11(2)10-20-14-6-4-5-13(9-14)15(19)17-8-7-16-12(3)18/h4-6,9H,1,7-8,10H2,2-3H3,(H,16,18)(H,17,19)
• InChIKey: HLTBXRNYUMGVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]acetamide
• IUPAC Traditional name: N-[2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88636464
• LogD (pH = 7.4): 0.88636476
• Log P: 0.8863648
• Molar Refractivity: 77.3346 cm^3
• Polarizability: 29.542046 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -2.62
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7