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

• ChemBase ID: 685112
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: N(c1nccs1)C(=O)c1cc(CN(Cc2nnc(o2)CC)C)ccc1
• Canonical SMILES: CCc1nnc(o1)CN(Cc1cccc(c1)C(=O)Nc1nccs1)C
• InChI: InChI=1S/C17H19N5O2S/c1-3-14-20-21-15(24-14)11-22(2)10-12-5-4-6-13(9-12)16(23)19-17-18-7-8-25-17/h4-9H,3,10-11H2,1-2H3,(H,18,19,23)
• InChIKey: QTBAHFYEQSZMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3964112
• LogD (pH = 7.4): 1.9382641
• Log P: 1.95225
• Molar Refractivity: 98.7487 cm^3
• Polarizability: 36.12035 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.82
• LOG S: -2.5
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7