3-{2-[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 773906
• Molecular Formular: C13H12Cl2N4O2
• Molecular Mass: 327.16598
• Monoisotopic Mass: 326.033731
• SMILES: c1(nnn(c1)CCN1C(=O)OCC1)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1c(cccc1Cl)c1cn(nn1)CCN1CCOC1=O
• InChI: InChI=1S/C13H12Cl2N4O2/c14-10-3-1-2-9(12(10)15)11-8-19(17-16-11)5-4-18-6-7-21-13(18)20/h1-3,8H,4-7H2
• InChIKey: RDKZLHAMFZGDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[4-(2,3-dichlorophenyl)-1,2,3-triazol-1-yl]ethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9546993
• LogD (pH = 7.4): 2.9547002
• Log P: 2.9547002
• Molar Refractivity: 89.6371 cm^3
• Polarizability: 31.445494 Å^3
• Polar Surface Area: 60.25 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: 1.99
• LOG S: -3.29
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4