3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methylpropanamide

• ChemBase ID: 773555
• Molecular Formular: C16H16ClNO2
• Molecular Mass: 289.75674
• Monoisotopic Mass: 289.08695644
• SMILES: C(c1c(Cl)cccc1)(c1cc(O)ccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC(c1ccccc1Cl)c1cccc(c1)O
• InChI: InChI=1S/C16H16ClNO2/c1-18-16(20)10-14(11-5-4-6-12(19)9-11)13-7-2-3-8-15(13)17/h2-9,14,19H,10H2,1H3,(H,18,20)
• InChIKey: HNTBJHYYRUUDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methylpropanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methylpropanamide
• Synonyms: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438563
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.193549
• LogD (pH = 7.4): 3.189666
• Log P: 3.1935987
• Molar Refractivity: 80.1148 cm^3
• Polarizability: 30.960934 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.5
• LOG S: -3.77
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4