2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3-benzoxazole

• ChemBase ID: 429805
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c1(nc2c(o1)cccc2)N1CCC(Cc2n(c(nn2)SC)C)CC1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H21N5OS/c1-21-15(19-20-17(21)24-2)11-12-7-9-22(10-8-12)16-18-13-5-3-4-6-14(13)23-16/h3-6,12H,7-11H2,1-2H3
• InChIKey: DEDGQWHHVYBGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3-benzoxazole
• Synonyms: 2-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1503975
• LogD (pH = 7.4): 3.1507447
• Log P: 3.1507492
• Molar Refractivity: 97.7369 cm^3
• Polarizability: 37.400806 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.83
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4