2-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 838765
• Molecular Formular: C15H16N6O2S
• Molecular Mass: 344.39154
• Monoisotopic Mass: 344.10554478
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: CN(C(=O)c1ccc(cc1O)n1cnnn1)CCc1scnc1C
• InChI: InChI=1S/C15H16N6O2S/c1-10-14(24-9-16-10)5-6-20(2)15(23)12-4-3-11(7-13(12)22)21-8-17-18-19-21/h3-4,7-9,22H,5-6H2,1-2H3
• InChIKey: SRFPZPOHKQLEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: 2-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: 2-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.003041
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5891544
• LogD (pH = 7.4): 1.4949148
• Log P: 1.5908339
• Molar Refractivity: 92.9076 cm^3
• Polarizability: 33.82517 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -2.6
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5