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

• ChemBase ID: 849075
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: N(Cc1c(OCC)cccc1)(C1CC1)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N(C1CC1)Cc1ccccc1OCC
• InChI: InChI=1S/C16H21NO2/c1-3-7-16(18)17(14-10-11-14)12-13-8-5-6-9-15(13)19-4-2/h3,5-6,8-9,14H,1,4,7,10-12H2,2H3
• InChIKey: FCLILWRLKGRBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 29.656996 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6473546
• LogD (pH = 7.4): 2.6473546
• Log P: 2.6473546
• Molar Refractivity: 76.5669 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 0
• Log P: 2.54
• LOG S: -3.26