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

• ChemBase ID: 760474
• Molecular Formular: C15H13ClN4O2S
• Molecular Mass: 348.80732
• Monoisotopic Mass: 348.04477436
• SMILES: n12c(sc(n2)Cc2c(cc3c(c2)OCCO3)Cl)nnc1C1CC1
• Canonical SMILES: Clc1cc2OCCOc2cc1Cc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H13ClN4O2S/c16-10-7-12-11(21-3-4-22-12)5-9(10)6-13-19-20-14(8-1-2-8)17-18-15(20)23-13/h5,7-8H,1-4,6H2
• InChIKey: BYRHCFOUQDUDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.799686
• LogD (pH = 7.4): 2.799688
• Log P: 2.7996883
• Molar Refractivity: 108.59 cm^3
• Polarizability: 32.61417 Å^3
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.61
• LOG S: -3.97
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5