2-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,2-oxazinane

• ChemBase ID: 477631
• Molecular Formular: C15H14ClFN2O4
• Molecular Mass: 340.7340632
• Monoisotopic Mass: 340.06261284
• SMILES: c1(C(=O)N2OCCCC2)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N1CCCCO1
• InChI: InChI=1S/C15H14ClFN2O4/c16-11-7-10(17)3-4-13(11)21-9-14-18-12(8-22-14)15(20)19-5-1-2-6-23-19/h3-4,7-8H,1-2,5-6,9H2
• InChIKey: PATYUYAQVOKJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,2-oxazinane
• IUPAC Traditional name: 2-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,2-oxazinane
• Synonyms: 2-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5425951
• LogD (pH = 7.4): 2.5425951
• Log P: 2.5425951
• Molar Refractivity: 79.5824 cm^3
• Polarizability: 30.38905 Å^3
• Polar Surface Area: 64.8 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: 2.46
• LOG S: -3.22
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4