4-benzyl-2-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine

• ChemBase ID: 562754
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n12c(sc(n1)CC1OCCN(C1)Cc1ccccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H23N5OS/c1-2-6-16-19-20-18-23(16)21-17(25-18)11-15-13-22(9-10-24-15)12-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
• InChIKey: RPPJLZYGKZYQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine
• IUPAC Traditional name: 4-benzyl-2-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine
• Synonyms: 6-[(4-benzylmorpholin-2-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): 1.8337147
• LogD (pH = 7.4): 2.8519094
• Log P: 2.9077306
• Molar Refractivity: 121.4203 cm^3
• Polarizability: 37.735485 Å^3
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.49
• LOG S: -2.92
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 6