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

• ChemBase ID: 692931
• Molecular Formular: C18H18ClNO3
• Molecular Mass: 331.79342
• Monoisotopic Mass: 331.09752112
• SMILES: C(c1cc(Cl)ccc1)(CC(=O)NCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C18H18ClNO3/c1-23-18(22)12-20-17(21)11-16(13-6-3-2-4-7-13)14-8-5-9-15(19)10-14/h2-10,16H,11-12H2,1H3,(H,20,21)
• InChIKey: BIGQXGIHHGCIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.019978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1210413
• LogD (pH = 7.4): 3.121032
• Log P: 3.1210413
• Molar Refractivity: 88.9876 cm^3
• Polarizability: 34.81052 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -5.35
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6