5-methoxy-2-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol

• ChemBase ID: 355791
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: n1(c(nnc1SC)CN(Cc1c(cc(cc1)OC)O)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN(Cc1nnc(n1CC1CCCO1)SC)C
• InChI: InChI=1S/C18H26N4O3S/c1-21(10-13-6-7-14(24-2)9-16(13)23)12-17-19-20-18(26-3)22(17)11-15-5-4-8-25-15/h6-7,9,15,23H,4-5,8,10-12H2,1-3H3
• InChIKey: XAXFLZBTWNFAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• IUPAC Traditional name: 5-methoxy-2-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• Synonyms: 5-methoxy-2-[(methyl{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.700355
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9970744
• LogD (pH = 7.4): 2.0379217
• Log P: 2.126856
• Molar Refractivity: 105.539 cm^3
• Polarizability: 40.04519 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.2
• LOG S: -3.01
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6