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

• ChemBase ID: 739501
• Molecular Formular: C14H17ClN6O2
• Molecular Mass: 336.77678
• Monoisotopic Mass: 336.11015149
• SMILES: n1nn(cn1)CC(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: O=C(Cn1cnnn1)Nc1ccc(c(c1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C14H17ClN6O2/c1-14(2,3)13(23)18-11-5-4-9(6-10(11)15)17-12(22)7-21-8-16-19-20-21/h4-6,8H,7H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: CAOWBMLKUIHEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.491165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9062883
• LogD (pH = 7.4): 1.906285
• Log P: 1.9062884
• Molar Refractivity: 101.2667 cm^3
• Polarizability: 32.26853 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: 1.13
• LOG S: -2.62
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5