(2S)-2-amino-2-(2-chlorophenyl)-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase ID: 492424
• Molecular Formular: C20H23ClN4O
• Molecular Mass: 370.87582
• Monoisotopic Mass: 370.15603906
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)[C@H](c1c(Cl)cccc1)N)CC
• Canonical SMILES: CCN(C(=O)[C@H](c1ccccc1Cl)N)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H23ClN4O/c1-3-25(20(26)19(22)14-6-4-5-7-15(14)21)11-10-18-23-16-9-8-13(2)12-17(16)24-18/h4-9,12,19H,3,10-11,22H2,1-2H3,(H,23,24)/t19-/m0/s1
• InChIKey: GBDARZHPZGNXLQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(2-chlorophenyl)-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: (2S)-2-amino-2-(2-chlorophenyl)-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• Synonyms: (2S)-2-amino-2-(2-chlorophenyl)-N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.842904
• LogD (pH = 7.4): 2.87562
• Log P: 3.2245479
• Molar Refractivity: 104.121 cm^3
• Polarizability: 41.65185 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -4.87
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 6