4-acetamido-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)benzamide

• ChemBase ID: 560648
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)(Cc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1ccc(cc1)NC(=O)C)CC(C)C
• InChI: InChI=1S/C21H26N2O3/c1-15(2)13-23(14-17-6-5-7-20(12-17)26-4)21(25)18-8-10-19(11-9-18)22-16(3)24/h5-12,15H,13-14H2,1-4H3,(H,22,24)
• InChIKey: CAONMJRTFMGQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 4-acetamido-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)benzamide
• Synonyms: 4-(acetylamino)-N-isobutyl-N-(3-methoxybenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7555685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3200536
• LogD (pH = 7.4): 3.3200533
• Log P: 3.3200536
• Molar Refractivity: 104.6128 cm^3
• Polarizability: 39.353058 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -4.91
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7