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

• ChemBase ID: 339642
• Molecular Formular: C14H26N6OS
• Molecular Mass: 326.46084
• Monoisotopic Mass: 326.18888048
• SMILES: c1(n(nnn1)C)SCCNCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CNCCSc1nnnn1C
• InChI: InChI=1S/C14H26N6OS/c1-20-14(17-18-19-20)22-10-9-15-11-13(21)16-12-7-5-3-2-4-6-8-12/h12,15H,2-11H2,1H3,(H,16,21)
• InChIKey: QBWIYHMVCNWXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.199033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7459898
• LogD (pH = 7.4): 0.98197734
• Log P: 1.6242146
• Molar Refractivity: 101.7141 cm^3
• Polarizability: 34.361404 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -3.51
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7