N-(1,3-benzothiazol-2-ylmethyl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 448829
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: c1(c2nnc(o2)CCC(=O)NCc2nc3c(s2)cccc3)c(oc(c1)C)C
• Canonical SMILES: O=C(NCc1nc2c(s1)cccc2)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C19H18N4O3S/c1-11-9-13(12(2)25-11)19-23-22-17(26-19)8-7-16(24)20-10-18-21-14-5-3-4-6-15(14)27-18/h3-6,9H,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: PDLFKNWLYAZOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.036334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8212991
• LogD (pH = 7.4): 1.8213489
• Log P: 1.8213505
• Molar Refractivity: 111.9612 cm^3
• Polarizability: 39.601635 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -5.27
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6