6-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 427979
• Molecular Formular: C15H15ClN4O2S
• Molecular Mass: 350.8232
• Monoisotopic Mass: 350.06042442
• SMILES: n12c(sc(n1)Cc1c(cc3c(c1)OCCO3)Cl)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C15H15ClN4O2S/c1-2-3-13-17-18-15-20(13)19-14(23-15)7-9-6-11-12(8-10(9)16)22-5-4-21-11/h6,8H,2-5,7H2,1H3
• InChIKey: ORYUAVFOQDWICN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1649935
• LogD (pH = 7.4): 3.1649964
• Log P: 3.1649966
• Molar Refractivity: 110.4187 cm^3
• Polarizability: 33.322113 Å^3
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.7
• LOG S: -4.92
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 4