2-methyl-N-{4-methyl-2-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}benzamide

• ChemBase ID: 658844
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: n1nn(cn1)CC(=O)Nc1c(NC(=O)c2c(C)cccc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)Cn1cnnn1)NC(=O)c1ccccc1C
• InChI: InChI=1S/C18H18N6O2/c1-12-7-8-15(21-18(26)14-6-4-3-5-13(14)2)16(9-12)20-17(25)10-24-11-19-22-23-24/h3-9,11H,10H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: NPEJMKRTZZKBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{4-methyl-2-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}benzamide
• IUPAC Traditional name: 2-methyl-N-{4-methyl-2-[2-(1,2,3,4-tetrazol-1-yl)acetamido]phenyl}benzamide
• Synonyms: 2-methyl-N-{4-methyl-2-[(1H-tetrazol-1-ylacetyl)amino]phenyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3837242
• LogD (pH = 7.4): 2.383718
• Log P: 2.3837245
• Molar Refractivity: 113.5124 cm^3
• Polarizability: 36.028957 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.63
• LOG S: -3.15
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5