methyl 2-[3-(2-chlorophenyl)-N-methyl-3-phenylpropanamido]acetate

• ChemBase ID: 494754
• Molecular Formular: C19H20ClNO3
• Molecular Mass: 345.82
• Monoisotopic Mass: 345.11317119
• SMILES: C(=O)(CC(c1c(Cl)cccc1)c1ccccc1)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC(c1ccccc1Cl)c1ccccc1)C
• InChI: InChI=1S/C19H20ClNO3/c1-21(13-19(23)24-2)18(22)12-16(14-8-4-3-5-9-14)15-10-6-7-11-17(15)20/h3-11,16H,12-13H2,1-2H3
• InChIKey: SWXHTFAVEBOOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(2-chlorophenyl)-N-methyl-3-phenylpropanamido]acetate
• IUPAC Traditional name: methyl 2-[3-(2-chlorophenyl)-N-methyl-3-phenylpropanamido]acetate
• Synonyms: methyl N-[3-(2-chlorophenyl)-3-phenylpropanoyl]-N-methylglycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3447173
• LogD (pH = 7.4): 3.3447175
• Log P: 3.3447175
• Molar Refractivity: 93.8843 cm^3
• Polarizability: 36.652325 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.89
• LOG S: -4.3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6