3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase ID: 777686
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: n1c(noc1CC)CN(Cc1cc(C(=O)Nc2snnc2)ccc1)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1cccc(c1)C(=O)Nc1cnns1)C
• InChI: InChI=1S/C16H18N6O2S/c1-3-14-18-13(20-24-14)10-22(2)9-11-5-4-6-12(7-11)16(23)19-15-8-17-21-25-15/h4-8H,3,9-10H2,1-2H3,(H,19,23)
• InChIKey: UQKYMRMQOZNPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(1,2,3-thiadiazol-5-yl)benzamide
• Synonyms: 3-{[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.978468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.000067
• LogD (pH = 7.4): 2.1578076
• Log P: 2.160251
• Molar Refractivity: 97.3991 cm^3
• Polarizability: 35.308002 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.35
• LOG S: -2.97
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 7