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

• ChemBase ID: 564498
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C15H15N5O2S/c16-15-19-18-13(23-15)7-4-8-17-14(21)11-9-12(22-20-11)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,16,19)(H,17,21)
• InChIKey: FQXBYIHSPUXNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.734733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.318864
• LogD (pH = 7.4): 1.3188663
• Log P: 1.318868
• Molar Refractivity: 89.0157 cm^3
• Polarizability: 33.305874 Å^3
• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.27
• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 6