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

• ChemBase ID: 367026
• Molecular Formular: C17H25N5O2S
• Molecular Mass: 363.4777
• Monoisotopic Mass: 363.17289607
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C17H25N5O2S/c1-4-24-15-9-8-14(12-13(15)2)6-5-7-16(23)18-10-11-25-17-19-20-21-22(17)3/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,23)
• InChIKey: JTIPWUXLOONERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8633914
• LogD (pH = 7.4): 2.8633914
• Log P: 2.8633914
• Molar Refractivity: 113.5405 cm^3
• Polarizability: 38.225266 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -4.29
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 10