6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 496448
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: n12c(sc(n1)C1Cc3c(OC1)c(OC)ccc3)nnc2C(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)c1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C16H18N4O2S/c1-9(2)14-17-18-16-20(14)19-15(23-16)11-7-10-5-4-6-12(21-3)13(10)22-8-11/h4-6,9,11H,7-8H2,1-3H3
• InChIKey: UFAUJKXEMAELDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-isopropyl-6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-isopropyl-6-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.056253
• LogD (pH = 7.4): 3.0562553
• Log P: 3.0562553
• Molar Refractivity: 110.2453 cm^3
• Polarizability: 33.15343 Å^3
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.96
• LOG S: -4.14
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 3