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

• ChemBase ID: 466800
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C16H23N5O2S/c1-16(2,23)8-7-12-5-4-6-13(11-12)14(22)17-9-10-24-15-18-19-20-21(15)3/h4-6,11,23H,7-10H2,1-3H3,(H,17,22)
• InChIKey: PXQCBVVBXZQLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9445622
• LogD (pH = 7.4): 1.9445624
• Log P: 1.9445624
• Molar Refractivity: 109.263 cm^3
• Polarizability: 36.121914 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.08
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8