N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 350437
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: c12nc(cn1CCS2)CNC(=O)CCc1nnc(o1)CCCCc1ccccc1
• Canonical SMILES: O=C(NCc1cn2c(n1)SCC2)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C21H25N5O2S/c27-18(22-14-17-15-26-12-13-29-21(26)23-17)10-11-20-25-24-19(28-20)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,15H,4-5,8-14H2,(H,22,27)
• InChIKey: ICNMDOMZQQUOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.87
• LOG S: -6.22
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 10
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 114.4104 cm^3
• Polarizability: 43.17979 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.543765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3608046
• LogD (pH = 7.4): 2.4023075
• Log P: 2.402865