5-(2-chloro-4-fluorophenoxymethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 645429
• Molecular Formular: C17H16ClFN4O3S
• Molecular Mass: 410.8503432
• Monoisotopic Mass: 410.06156729
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C17H16ClFN4O3S/c1-23-6-4-21-17(23)27-7-5-20-16(24)14-9-12(26-22-14)10-25-15-3-2-11(19)8-13(15)18/h2-4,6,8-9H,5,7,10H2,1H3,(H,20,24)
• InChIKey: ANCQOUPIUQLHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenoxymethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenoxymethyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8135757
• LogD (pH = 7.4): 2.9883232
• Log P: 2.9912162
• Molar Refractivity: 101.4535 cm^3
• Polarizability: 37.928143 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.05
• LOG S: -6.57
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8