2-chloro-5-acetamido-N-[4-(pyridin-2-yl)butyl]benzamide

• ChemBase ID: 370213
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c1(C(=O)NCCCCc2ncccc2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCCCCc1ccccn1)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-13(23)22-15-8-9-17(19)16(12-15)18(24)21-11-5-3-7-14-6-2-4-10-20-14/h2,4,6,8-10,12H,3,5,7,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: SSOIILDEUYYLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-[4-(pyridin-2-yl)butyl]benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-[4-(pyridin-2-yl)butyl]benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-(4-pyridin-2-ylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.244882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.115219
• LogD (pH = 7.4): 2.441315
• Log P: 2.4478323
• Molar Refractivity: 95.6898 cm^3
• Polarizability: 35.9211 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -1.89
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7