N-benzyl-2-chloro-5-acetamido-N-ethylbenzamide

• ChemBase ID: 662524
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: c1(C(=O)N(Cc2ccccc2)CC)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CCN(C(=O)c1cc(ccc1Cl)NC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C18H19ClN2O2/c1-3-21(12-14-7-5-4-6-8-14)18(23)16-11-15(20-13(2)22)9-10-17(16)19/h4-11H,3,12H2,1-2H3,(H,20,22)
• InChIKey: CQFKRPCMPKEXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-5-acetamido-N-ethylbenzamide
• IUPAC Traditional name: N-benzyl-2-chloro-5-acetamido-N-ethylbenzamide
• Synonyms: 5-(acetylamino)-N-benzyl-2-chloro-N-ethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1942744
• LogD (pH = 7.4): 3.1942742
• Log P: 3.1942744
• Molar Refractivity: 93.9588 cm^3
• Polarizability: 35.037956 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.64
• LOG S: -4.72
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5