2-methoxy-6-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol

• ChemBase ID: 690695
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: n1(c(nnc1SC)CN(Cc1c(c(OC)ccc1)O)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cccc(c1O)OC)C
• InChI: InChI=1S/C18H26N4O3S/c1-21(10-13-6-4-8-15(24-2)17(13)23)12-16-19-20-18(26-3)22(16)11-14-7-5-9-25-14/h4,6,8,14,23H,5,7,9-12H2,1-3H3
• InChIKey: HSGJRFRBDCPQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• IUPAC Traditional name: 2-methoxy-6-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• Synonyms: 2-methoxy-6-[(methyl{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.193904
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0559871
• LogD (pH = 7.4): 2.0635028
• Log P: 2.126856
• Molar Refractivity: 105.539 cm^3
• Polarizability: 40.04667 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: -0.04
• LOG S: -3.02
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6