N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 678090
• Molecular Formular: C21H24N6O2S
• Molecular Mass: 424.51926
• Monoisotopic Mass: 424.16814504
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CCc1nnc(o1)CCCCc1ccccc1
• Canonical SMILES: O=C(NCc1cn2c(n1)sc(n2)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C21H24N6O2S/c1-15-26-27-14-17(23-21(27)30-15)13-22-18(28)11-12-20-25-24-19(29-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,22,28)
• InChIKey: GJWYPLFTQXUIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3472116
• LogD (pH = 7.4): 2.3488965
• Log P: 2.3489182
• Molar Refractivity: 136.0843 cm^3
• Polarizability: 42.992245 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.94
• LOG S: -6.18
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 10