4-methyl-N-{2-methyl-5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}benzamide

• ChemBase ID: 690875
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: n1nn(cn1)CC(=O)Nc1cc(NC(=O)c2ccc(cc2)C)c(cc1)C
• Canonical SMILES: O=C(Cn1cnnn1)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H18N6O2/c1-12-3-6-14(7-4-12)18(26)21-16-9-15(8-5-13(16)2)20-17(25)10-24-11-19-22-23-24/h3-9,11H,10H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: PIZQZQAUUWIBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{2-methyl-5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}benzamide
• IUPAC Traditional name: 4-methyl-N-{2-methyl-5-[2-(1,2,3,4-tetrazol-1-yl)acetamido]phenyl}benzamide
• Synonyms: 4-methyl-N-{2-methyl-5-[(1H-tetrazol-1-ylacetyl)amino]phenyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.274256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3837245
• LogD (pH = 7.4): 2.383724
• Log P: 2.3837245
• Molar Refractivity: 113.5124 cm^3
• Polarizability: 36.02745 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: 1.53
• LOG S: -3.06
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5