3-(2-{2-[2-(4-chlorophenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-1,3-oxazinan-2-one

• ChemBase ID: 461254
• Molecular Formular: C19H18ClN5O2
• Molecular Mass: 383.83152
• Monoisotopic Mass: 383.11490252
• SMILES: c1(n(ccn1)CCN1C(=O)OCCC1)c1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)c1nccn1CCN1CCCOC1=O
• InChI: InChI=1S/C19H18ClN5O2/c20-16-4-2-14(3-5-16)17-22-12-15(13-23-17)18-21-6-8-24(18)9-10-25-7-1-11-27-19(25)26/h2-6,8,12-13H,1,7,9-11H2
• InChIKey: HAFGHVFTJKAHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[2-(4-chlorophenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-(2-{2-[2-(4-chlorophenyl)pyrimidin-5-yl]imidazol-1-yl}ethyl)-1,3-oxazinan-2-one
• Synonyms: 3-(2-{2-[2-(4-chlorophenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.522128
• LogD (pH = 7.4): 2.9051974
• Log P: 2.9140327
• Molar Refractivity: 122.7016 cm^3
• Polarizability: 39.99757 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.45
• LOG S: -4.09
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5