N-[2-(3-chlorophenyl)ethyl]-2-[(prop-2-yn-1-yl)amino]acetamide

• ChemBase ID: 362338
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: C(#C)CNCC(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: C#CCNCC(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C13H15ClN2O/c1-2-7-15-10-13(17)16-8-6-11-4-3-5-12(14)9-11/h1,3-5,9,15H,6-8,10H2,(H,16,17)
• InChIKey: UNPOOKCAILKLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-chlorophenyl)ethyl]-2-[(prop-2-yn-1-yl)amino]acetamide
• IUPAC Traditional name: N-[2-(3-chlorophenyl)ethyl]-2-(prop-2-yn-1-ylamino)acetamide
• Synonyms: N-[2-(3-chlorophenyl)ethyl]-2-(prop-2-yn-1-ylamino)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692334
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5933379
• LogD (pH = 7.4): 1.0888692
• Log P: 1.5471003
• Molar Refractivity: 69.2495 cm^3
• Polarizability: 26.71766 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.15
• LOG S: -2.86
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7