6-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase ID: 828886
• Molecular Formular: C10H19N5O2S
• Molecular Mass: 273.35516
• Monoisotopic Mass: 273.12594587
• SMILES: n1[nH]c(cn1)SCCNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCSc2cnn[nH]2)CNCCOC1
• InChI: InChI=1S/C10H19N5O2S/c16-10(6-11-1-3-17-8-10)7-12-2-4-18-9-5-13-15-14-9/h5,11-12,16H,1-4,6-8H2,(H,13,14,15)
• InChIKey: IDSNOHHTOHWBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-({[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amino}methyl)-1,4-oxazepan-6-ol
• Synonyms: 6-({[2-(1H-1,2,3-triazol-5-ylthio)ethyl]amino}methyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.059236
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.1856956
• LogD (pH = 7.4): -3.4710348
• Log P: -2.893021
• Molar Refractivity: 70.6932 cm^3
• Polarizability: 27.735725 Å^3
• Polar Surface Area: 95.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.1
• LOG S: 0.56
• Polar Surface Area: 95.09 Å^2
• Rotatable Bonds: 6