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

• ChemBase ID: 321742
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: n1(c(nnc1SC)CN(Cc1c(OCC)cccc1)C)CC1OCCC1
• Canonical SMILES: CCOc1ccccc1CN(Cc1nnc(n1CC1CCCO1)SC)C
• InChI: InChI=1S/C19H28N4O2S/c1-4-24-17-10-6-5-8-15(17)12-22(2)14-18-20-21-19(26-3)23(18)13-16-9-7-11-25-16/h5-6,8,10,16H,4,7,9,11-14H2,1-3H3
• InChIKey: XAMOOKVNPRFWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.377462
• LogD (pH = 7.4): 2.7787304
• Log P: 2.7872293
• Molar Refractivity: 108.3067 cm^3
• Polarizability: 41.26644 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.22
• LOG S: -3.01
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6