(furan-3-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 322387
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1cocc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1cocc1)C
• InChI: InChI=1S/C17H24N4O2S/c1-3-7-21-16(11-20(2)10-14-6-9-22-12-14)18-19-17(21)24-13-15-5-4-8-23-15/h3,6,9,12,15H,1,4-5,7-8,10-11,13H2,2H3
• InChIKey: SIXLHKLUUSDXMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-3-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: (furan-3-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: ({4-allyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(3-furylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7520219
• LogD (pH = 7.4): 2.1901407
• Log P: 2.1999025
• Molar Refractivity: 98.9742 cm^3
• Polarizability: 37.300682 Å^3
• Polar Surface Area: 56.32 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: 0.7
• LOG S: -2.2
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 9