methyl 3-[3-(2-fluorophenyl)-3-phenylpropanamido]propanoate

• ChemBase ID: 863194
• Molecular Formular: C19H20FNO3
• Molecular Mass: 329.3654032
• Monoisotopic Mass: 329.14272173
• SMILES: C(c1c(F)cccc1)(CC(=O)NCCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CCNC(=O)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C19H20FNO3/c1-24-19(23)11-12-21-18(22)13-16(14-7-3-2-4-8-14)15-9-5-6-10-17(15)20/h2-10,16H,11-13H2,1H3,(H,21,22)
• InChIKey: DLFGDHLLPUNYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(2-fluorophenyl)-3-phenylpropanamido]propanoate
• IUPAC Traditional name: methyl 3-[3-(2-fluorophenyl)-3-phenylpropanamido]propanoate
• Synonyms: methyl N-[3-(2-fluorophenyl)-3-phenylpropanoyl]-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.019349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8967113
• LogD (pH = 7.4): 2.8967113
• Log P: 2.8967113
• Molar Refractivity: 89.0986 cm^3
• Polarizability: 34.447014 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -5.27
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7