3-acetamido-N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 843053
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)CC=C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)NC(=O)C)Cc1ccccc1OCC
• InChI: InChI=1S/C21H24N2O3/c1-4-13-23(15-18-9-6-7-12-20(18)26-5-2)21(25)17-10-8-11-19(14-17)22-16(3)24/h4,6-12,14H,1,5,13,15H2,2-3H3,(H,22,24)
• InChIKey: RMOGAJUPRPEZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-acetamido-N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• Synonyms: 3-(acetylamino)-N-allyl-N-(2-ethoxybenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.163808
• LogD (pH = 7.4): 3.163808
• Log P: 3.1638083
• Molar Refractivity: 104.7799 cm^3
• Polarizability: 39.11236 Å^3
• Polar Surface Area: 58.64 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: 3.5
• LOG S: -4.76
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8