3-[(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 514427
• Molecular Formular: C16H14N6O2S
• Molecular Mass: 354.38636
• Monoisotopic Mass: 354.08989472
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)Cc1nc2n(c1)CCS2
• Canonical SMILES: O=c1oc2c(n1Cc1nnn(c1)Cc1cn3c(n1)SCC3)cccc2
• InChI: InChI=1S/C16H14N6O2S/c23-16-22(13-3-1-2-4-14(13)24-16)10-12-9-21(19-18-12)8-11-7-20-5-6-25-15(20)17-11/h1-4,7,9H,5-6,8,10H2
• InChIKey: ZXPFMDRZCUFCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-[(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,3-triazol-4-yl)methyl]-1,3-benzoxazol-2-one
• Synonyms: 3-{[1-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8001647
• LogD (pH = 7.4): 1.840489
• Log P: 1.8410298
• Molar Refractivity: 103.1392 cm^3
• Polarizability: 34.846256 Å^3
• Polar Surface Area: 78.07 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: 0.21
• LOG S: -3.27
• Polar Surface Area: 83.67 Å^2
• Rotatable Bonds: 4