3-[3-(2-methylpropyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 518852
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: c1(c2noc3c2CCCC3)n(nc(n1)CC(C)C)C1CS(=O)(=O)CC1
• Canonical SMILES: CC(Cc1nn(c(n1)c1noc2c1CCCC2)C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H24N4O3S/c1-11(2)9-15-18-17(16-13-5-3-4-6-14(13)24-20-16)21(19-15)12-7-8-25(22,23)10-12/h11-12H,3-10H2,1-2H3
• InChIKey: NNGSMJCQCJQVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylpropyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3-(2-methylpropyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 3-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4093213
• LogD (pH = 7.4): 2.4093244
• Log P: 2.4093244
• Molar Refractivity: 116.7727 cm^3
• Polarizability: 37.157433 Å^3
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.68
• LOG S: -3.29
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 4