2-chloro-5-acetamido-N-ethyl-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 864934
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CCN(C(=O)c1cc(ccc1Cl)NC(=O)C)Cc1ccncc1
• InChI: InChI=1S/C17H18ClN3O2/c1-3-21(11-13-6-8-19-9-7-13)17(23)15-10-14(20-12(2)22)4-5-16(15)18/h4-10H,3,11H2,1-2H3,(H,20,22)
• InChIKey: ZSRKPROFNHZKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-ethyl-N-(pyridin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.867001
• LogD (pH = 7.4): 1.9749823
• Log P: 1.976602
• Molar Refractivity: 91.8019 cm^3
• Polarizability: 34.155457 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -2.15
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5