4-[3-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)propyl]-1,3-thiazol-2-amine

• ChemBase ID: 732294
• Molecular Formular: C13H15N5O2S
• Molecular Mass: 305.3555
• Monoisotopic Mass: 305.09464575
• SMILES: c1(nc(on1)CNCCCc1nc(sc1)N)c1occc1
• Canonical SMILES: Nc1scc(n1)CCCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C13H15N5O2S/c14-13-16-9(8-21-13)3-1-5-15-7-11-17-12(18-20-11)10-4-2-6-19-10/h2,4,6,8,15H,1,3,5,7H2,(H2,14,16)
• InChIKey: ALBXBLWWZPCQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)propyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[3-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)propyl]-1,3-thiazol-2-amine
• Synonyms: 4-[3-({[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}amino)propyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 103.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.957554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40499333
• LogD (pH = 7.4): 1.3244044
• Log P: 1.7362952
• Molar Refractivity: 89.978 cm^3
• Polarizability: 29.978521 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 103.0 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 0.91
• LOG S: -1.2