1-(azepan-1-yl)-3-[3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 756462
• Molecular Formular: C20H31N5O2S
• Molecular Mass: 405.55744
• Monoisotopic Mass: 405.21984626
• SMILES: n1c([nH]nc1)SCCNCc1cc(OCC(CN2CCCCCC2)O)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCSc1[nH]ncn1
• InChI: InChI=1S/C20H31N5O2S/c26-18(14-25-9-3-1-2-4-10-25)15-27-19-7-5-6-17(12-19)13-21-8-11-28-20-22-16-23-24-20/h5-7,12,16,18,21,26H,1-4,8-11,13-15H2,(H,22,23,24)
• InChIKey: UUNZDJVLFFAWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2134514
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.6911254
• LogD (pH = 7.4): -0.9218743
• Log P: 0.6251526
• Molar Refractivity: 115.8797 cm^3
• Polarizability: 44.634052 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.08
• LOG S: -2.88
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 11