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

• ChemBase ID: 570043
• Molecular Formular: C17H19ClFN3O3
• Molecular Mass: 367.8024632
• Monoisotopic Mass: 367.10989738
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H19ClFN3O3/c1-21-5-2-6-22(8-7-21)17(23)14-10-25-16(20-14)11-24-15-4-3-12(19)9-13(15)18/h3-4,9-10H,2,5-8,11H2,1H3
• InChIKey: BCPLTOOTRKJHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1099792
• LogD (pH = 7.4): 1.5320861
• Log P: 1.8927742
• Molar Refractivity: 91.6067 cm^3
• Polarizability: 34.79968 Å^3
• Polar Surface Area: 58.81 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: 1.72
• LOG S: -2.26
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4