N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)but-3-enamide

• ChemBase ID: 624301
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)CC=C
• Canonical SMILES: OCCN(C(=O)CC=C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C15H21NO3/c1-3-6-15(18)16(9-10-17)12-13-7-5-8-14(11-13)19-4-2/h3,5,7-8,11,17H,1,4,6,9-10,12H2,2H3
• InChIKey: BUWDDXKIBOAGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)but-3-enamide
• IUPAC Traditional name: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)but-3-enamide
• Synonyms: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)but-3-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4916881
• LogD (pH = 7.4): 1.4916881
• Log P: 1.4916881
• Molar Refractivity: 75.648 cm^3
• Polarizability: 29.159271 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -2.77
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8