3-{2-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one

• ChemBase ID: 855403
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(c2c(c(OC)ccc2)OC)n(ccn1)CCN1C(=O)OCCC1
• Canonical SMILES: COc1c(cccc1OC)c1nccn1CCN1CCCOC1=O
• InChI: InChI=1S/C17H21N3O4/c1-22-14-6-3-5-13(15(14)23-2)16-18-7-9-19(16)10-11-20-8-4-12-24-17(20)21/h3,5-7,9H,4,8,10-12H2,1-2H3
• InChIKey: JEAKJPWBLICBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1283743
• LogD (pH = 7.4): 1.5311224
• Log P: 1.5411444
• Molar Refractivity: 98.7478 cm^3
• Polarizability: 34.68766 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -2.8
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6