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

• ChemBase ID: 694729
• Molecular Formular: C14H13N7O2S
• Molecular Mass: 343.36372
• Monoisotopic Mass: 343.08514369
• SMILES: n1nn(cn1)CC(=O)Nc1c(c(C(=O)Nc2nccs2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)Nc1nccs1)Cn1cnnn1
• InChI: InChI=1S/C14H13N7O2S/c1-9-10(13(23)18-14-15-5-6-24-14)3-2-4-11(9)17-12(22)7-21-8-16-19-20-21/h2-6,8H,7H2,1H3,(H,17,22)(H,15,18,23)
• InChIKey: STOOJDGZBVBILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.2
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 0.22

JChem

• Molar Refractivity: 103.1529 cm^3
• Polarizability: 32.17611 Å^3
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.047045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2133447
• LogD (pH = 7.4): 1.2133366
• Log P: 1.2133459