N-[2-(4-chlorophenyl)ethyl]-2-{[2-(1H-imidazol-4-yl)ethyl]amino}acetamide

• ChemBase ID: 655868
• Molecular Formular: C15H19ClN4O
• Molecular Mass: 306.79056
• Monoisotopic Mass: 306.12473893
• SMILES: n1c(c[nH]c1)CCNCC(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCCc1ccc(cc1)Cl)CNCCc1c[nH]cn1
• InChI: InChI=1S/C15H19ClN4O/c16-13-3-1-12(2-4-13)5-8-19-15(21)10-17-7-6-14-9-18-11-20-14/h1-4,9,11,17H,5-8,10H2,(H,18,20)(H,19,21)
• InChIKey: ZXXYNMAGJZXBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-2-{[2-(1H-imidazol-4-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-2-{[2-(1H-imidazol-4-yl)ethyl]amino}acetamide
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-2-{[2-(1H-imidazol-4-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.274187
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9696367
• LogD (pH = 7.4): 0.17293935
• Log P: 1.243505
• Molar Refractivity: 83.4139 cm^3
• Polarizability: 32.31321 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.24
• LOG S: -2.5
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 8