N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 727702
• Molecular Formular: C15H14FN5O3S
• Molecular Mass: 363.3667632
• Monoisotopic Mass: 363.08013855
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C15H14FN5O3S/c1-8(14-20-21-15(17)25-14)18-13(22)11-6-24-12(19-11)7-23-10-4-2-3-9(16)5-10/h2-6,8H,7H2,1H3,(H2,17,21)(H,18,22)
• InChIKey: JJCPNQPELFKMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.066921
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1547457
• LogD (pH = 7.4): 1.1547397
• Log P: 1.1547481
• Molar Refractivity: 88.9281 cm^3
• Polarizability: 32.50898 Å^3
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.27
• LOG S: -3.39
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 6