3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide

• ChemBase ID: 835688
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C17H17N5O2S/c1-22-17(19-20-21-22)25-10-9-18-16(24)14-4-2-3-13(11-14)12-5-7-15(23)8-6-12/h2-8,11,23H,9-10H2,1H3,(H,18,24)
• InChIKey: QIOFFJFLAXBYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• Synonyms: 4'-hydroxy-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6251717
• LogD (pH = 7.4): 2.623703
• Log P: 2.6251907
• Molar Refractivity: 111.1512 cm^3
• Polarizability: 37.882492 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.43
• LOG S: -3.29
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6