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

• ChemBase ID: 433963
• Molecular Formular: C17H14N6O2S
• Molecular Mass: 366.39706
• Monoisotopic Mass: 366.08989472
• SMILES: c1(nc2n(c1)ccs2)C(n1nnc(c1)Cn1c(=O)oc2c1cccc2)C
• Canonical SMILES: CC(c1cn2c(n1)scc2)n1nnc(c1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H14N6O2S/c1-11(13-10-21-6-7-26-16(21)18-13)23-9-12(19-20-23)8-22-14-4-2-3-5-15(14)25-17(22)24/h2-7,9-11H,8H2,1H3
• InChIKey: ABZAKZADUZKOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,2,3-triazol-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{[1-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1,2,3-triazol-4-yl]methyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{[1-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-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): 2.2350416
• LogD (pH = 7.4): 2.2432306
• Log P: 2.2433362
• Molar Refractivity: 116.7696 cm^3
• Polarizability: 35.59449 Å^3
• Polar Surface Area: 77.55 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: 2.55
• LOG S: -4.05
• Polar Surface Area: 83.15 Å^2
• Rotatable Bonds: 4