3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase ID: 367693
• Molecular Formular: C17H15N7O2S
• Molecular Mass: 381.4117
• Monoisotopic Mass: 381.10079376
• SMILES: n1(nnnc1C)c1cc(C(=O)NCc2nc(no2)Cc2sccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H15N7O2S/c1-11-20-22-23-24(11)13-5-2-4-12(8-13)17(25)18-10-16-19-15(21-26-16)9-14-6-3-7-27-14/h2-8H,9-10H2,1H3,(H,18,25)
• InChIKey: NSSNIOATEFHRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• Synonyms: 3-(5-methyl-1H-tetrazol-1-yl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.585131
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1314707
• LogD (pH = 7.4): 2.131471
• Log P: 2.131471
• Molar Refractivity: 102.2006 cm^3
• Polarizability: 36.90184 Å^3
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.19
• LOG S: -3.0
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 6