5-(2,6-difluorophenoxymethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 690818
• Molecular Formular: C17H16F2N4O3S
• Molecular Mass: 394.3957464
• Monoisotopic Mass: 394.09111783
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCSc1nccn1C
• InChI: InChI=1S/C17H16F2N4O3S/c1-23-7-5-21-17(23)27-8-6-20-16(24)14-9-11(26-22-14)10-25-15-12(18)3-2-4-13(15)19/h2-5,7,9H,6,8,10H2,1H3,(H,20,24)
• InChIKey: YOQDIOVMMJNZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170467
• 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: 35.74263 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: 2.31
• LOG S: -6.07
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8