3-(4-chlorophenyl)-N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-3-phenylpropanamide

• ChemBase ID: 688336
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: n1c(nc(cc1O)O)CCNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCCc1nc(O)cc(n1)O
• InChI: InChI=1S/C21H20ClN3O3/c22-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)12-19(26)23-11-10-18-24-20(27)13-21(28)25-18/h1-9,13,17H,10-12H2,(H,23,26)(H2,24,25,27,28)
• InChIKey: AZHRCNDRNDLLBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(4-chlorophenyl)-N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-3-phenylpropanamide
• Synonyms: 3-(4-chlorophenyl)-N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.490885
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.662828
• LogD (pH = 7.4): 4.662794
• Log P: 4.6628284
• Molar Refractivity: 108.2097 cm^3
• Polarizability: 41.230137 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 3
• Log P: 1.69
• LOG S: -3.54