N-[(1S)-1-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase ID: 838037
• Molecular Formular: C16H16ClN5O2
• Molecular Mass: 345.78354
• Monoisotopic Mass: 345.09925246
• SMILES: n1c(noc1[C@@H](NC(=O)C)Cc1nc[nH]c1)c1c(ccc(c1)Cl)C
• Canonical SMILES: CC(=O)N[C@H](c1onc(n1)c1cc(Cl)ccc1C)Cc1c[nH]cn1
• InChI: InChI=1S/C16H16ClN5O2/c1-9-3-4-11(17)5-13(9)15-21-16(24-22-15)14(20-10(2)23)6-12-7-18-8-19-12/h3-5,7-8,14H,6H2,1-2H3,(H,18,19)(H,20,23)/t14-/m0/s1
• InChIKey: FMBKZRJFPCTVKP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: N-[(1S)-1-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide
• Synonyms: N-[(1S)-1-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.626634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5881065
• LogD (pH = 7.4): 2.4012976
• Log P: 2.453482
• Molar Refractivity: 100.6653 cm^3
• Polarizability: 34.374645 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.4
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5