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

• ChemBase ID: 323473
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: n1(c(nnc1SC)CN(Cc1c(ccc(c1)OC)OC)C)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1CN(Cc1nnc(n1CC1CCCO1)SC)C)OC
• InChI: InChI=1S/C19H28N4O3S/c1-22(11-14-10-15(24-2)7-8-17(14)25-3)13-18-20-21-19(27-4)23(18)12-16-6-5-9-26-16/h7-8,10,16H,5-6,9,11-13H2,1-4H3
• InChIKey: XSKUAMHOOCYHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9805312
• LogD (pH = 7.4): 2.2675323
• Log P: 2.2727501
• Molar Refractivity: 110.0213 cm^3
• Polarizability: 41.952396 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.78
• LOG S: -2.69
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 6