2-chloro-5-acetamido-N-(2-hydroxy-2-phenylethyl)benzamide

• ChemBase ID: 684488
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 332.09277009
• SMILES: c1(C(=O)NCC(c2ccccc2)O)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCC(c1ccccc1)O)Cl
• InChI: InChI=1S/C17H17ClN2O3/c1-11(21)20-13-7-8-15(18)14(9-13)17(23)19-10-16(22)12-5-3-2-4-6-12/h2-9,16,22H,10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: CMMSCUNWUGESJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 90.276 cm^3
• Polarizability: 33.84001 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.158407
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9834553
• LogD (pH = 7.4): 1.9834547
• Log P: 1.9834554

供应商提供(Chembridge)

• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 3
• Log P: 1.22
• LOG S: -2.67