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

• ChemBase ID: 505880
• Molecular Formular: C16H14F2N4O3S2
• Molecular Mass: 412.4341664
• Monoisotopic Mass: 412.04753877
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H14F2N4O3S2/c1-9-20-21-16(27-9)26-5-4-19-15(23)13-7-11(25-22-13)8-24-14-3-2-10(17)6-12(14)18/h2-3,6-7H,4-5,8H2,1H3,(H,19,23)
• InChIKey: BAKGCUSIOATSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3227756
• LogD (pH = 7.4): 2.3227715
• Log P: 2.3227782
• Molar Refractivity: 98.7855 cm^3
• Polarizability: 35.973534 Å^3
• Polar Surface Area: 90.14 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: 1.96
• LOG S: -6.45
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 8