N-tert-butyl-2-methyl-3-[2-(1H-1,2,3,4-tetrazol-5-yl)acetamido]benzamide

• ChemBase ID: 666720
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: n1n[nH]c(n1)CC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Cc1nnn[nH]1)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C15H20N6O2/c1-9-10(14(23)17-15(2,3)4)6-5-7-11(9)16-13(22)8-12-18-20-21-19-12/h5-7H,8H2,1-4H3,(H,16,22)(H,17,23)(H,18,19,20,21)
• InChIKey: PVXVFUUCCJSWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.2793201
• Log P: 1.3203281
• Molar Refractivity: 90.2026 cm^3
• Polarizability: 31.886736 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.2502213
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.20349093

供应商提供(Chembridge)

• Log P: -0.79
• LOG S: -2.15
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3