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

• ChemBase ID: 342792
• Molecular Formular: C17H16F2N4O3S
• Molecular Mass: 394.3957464
• Monoisotopic Mass: 394.09111783
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C17H16F2N4O3S/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(18)8-13(15)19/h2-4,6,8-9H,5,7,10H2,1H3,(H,20,24)
• InChIKey: XHXADEFTWBJTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3522332
• LogD (pH = 7.4): 2.5269804
• Log P: 2.5298734
• Molar Refractivity: 96.8651 cm^3
• Polarizability: 35.742146 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: 2.51
• LOG S: -6.19
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8