3-acetyl-N-[(4-methoxyphenyl)methyl]-N-propylbenzamide

• ChemBase ID: 539700
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)CCC)c1cc(C(=O)C)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)C(=O)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H23NO3/c1-4-12-21(14-16-8-10-19(24-3)11-9-16)20(23)18-7-5-6-17(13-18)15(2)22/h5-11,13H,4,12,14H2,1-3H3
• InChIKey: KBMYACYXNZZKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-propylbenzamide
• IUPAC Traditional name: 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-propylbenzamide
• Synonyms: 3-acetyl-N-(4-methoxybenzyl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.883131
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.275018
• LogD (pH = 7.4): 3.275018
• Log P: 3.275018
• Molar Refractivity: 95.681 cm^3
• Polarizability: 36.367676 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.49
• LOG S: -4.55
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7