2-chloro-5-acetamido-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide

• ChemBase ID: 795478
• Molecular Formular: C15H18ClN3O4
• Molecular Mass: 339.77412
• Monoisotopic Mass: 339.09858375
• SMILES: c1(C(=O)NCCN2C(=O)OCCC2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1cc(C(=O)NCCN2CCCOC2=O)c(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O4/c1-10(20)18-11-3-4-13(16)12(9-11)14(21)17-5-7-19-6-2-8-23-15(19)22/h3-4,9H,2,5-8H2,1H3,(H,17,21)(H,18,20)
• InChIKey: ZHPCGPNCTLDPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.229987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64258194
• LogD (pH = 7.4): 0.64258146
• Log P: 0.642582
• Molar Refractivity: 86.5112 cm^3
• Polarizability: 32.28434 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.44
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5