N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1,4-dithiepan-6-amine

• ChemBase ID: 625267
• Molecular Formular: C12H15N5OS2
• Molecular Mass: 309.4104
• Monoisotopic Mass: 309.07180213
• SMILES: n1c([nH]nn1)Oc1ccc(NC2CSCCSC2)cc1
• Canonical SMILES: C1CSCC(CS1)Nc1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C12H15N5OS2/c1-3-11(18-12-14-16-17-15-12)4-2-9(1)13-10-7-19-5-6-20-8-10/h1-4,10,13H,5-8H2,(H,14,15,16,17)
• InChIKey: IFWMWTULWXIOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl[4-(1H-tetrazol-5-yloxy)phenyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5489296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35924673
• LogD (pH = 7.4): 0.23044345
• Log P: 0.755701
• Molar Refractivity: 86.5859 cm^3
• Polarizability: 31.497503 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -2.81
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 4