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

• ChemBase ID: 399751
• Molecular Formular: C23H27ClN4O2S
• Molecular Mass: 459.00408
• Monoisotopic Mass: 458.1543248
• SMILES: n1(c(nnc1SC)CN(Cc1cc(Oc2ccc(Cl)cc2)ccc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cccc(c1)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H27ClN4O2S/c1-27(16-22-25-26-23(31-2)28(22)15-21-7-4-12-29-21)14-17-5-3-6-20(13-17)30-19-10-8-18(24)9-11-19/h3,5-6,8-11,13,21H,4,7,12,14-16H2,1-2H3
• InChIKey: PPAGJXJPCYFOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9893153
• LogD (pH = 7.4): 4.670812
• Log P: 4.692425
• Molar Refractivity: 128.1405 cm^3
• Polarizability: 49.093918 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: 3.72
• LOG S: -5.16
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 8