2-chloro-5-acetamido-N-(3-phenoxypropyl)benzamide

• ChemBase ID: 375610
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: c1(C(=O)NCCCOc2ccccc2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCCCOc1ccccc1)Cl
• InChI: InChI=1S/C18H19ClN2O3/c1-13(22)21-14-8-9-17(19)16(12-14)18(23)20-10-5-11-24-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: WKXSDPZOFRFTBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-(3-phenoxypropyl)benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-(3-phenoxypropyl)benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-(3-phenoxypropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.243907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5933266
• LogD (pH = 7.4): 2.593326
• Log P: 2.5933266
• Molar Refractivity: 95.1185 cm^3
• Polarizability: 35.736362 Å^3
• Polar Surface Area: 67.43 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: 2.59
• LOG S: -3.94
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7