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

• ChemBase ID: 494452
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n1c(noc1C)CN(Cc1ccc(C(=O)Nc2nccs2)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1ccc(cc1)C(=O)Nc1nccs1
• InChI: InChI=1S/C17H19N5O2S/c1-3-22(11-15-19-12(2)24-21-15)10-13-4-6-14(7-5-13)16(23)20-17-18-8-9-25-17/h4-9H,3,10-11H2,1-2H3,(H,18,20,23)
• InChIKey: PRVPDMYCOOGPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.17726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3827667
• LogD (pH = 7.4): 2.8022487
• Log P: 2.811364
• Molar Refractivity: 98.7446 cm^3
• Polarizability: 36.120636 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: 1.87
• LOG S: -3.4
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7