3-(2-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}ethyl)-1,3-oxazinan-2-one

• ChemBase ID: 617105
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(n(ccn1)CCN1C(=O)OCCC1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1OCCCN1CCn1ccnc1C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N3O4/c1-14(11-15-3-4-16-17(12-15)26-13-25-16)18-20-5-7-21(18)8-9-22-6-2-10-24-19(22)23/h3-5,7,12,14H,2,6,8-11,13H2,1H3
• InChIKey: BEWXWMVXYOHVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4329516
• LogD (pH = 7.4): 2.2479622
• Log P: 2.3999095
• Molar Refractivity: 94.8248 cm^3
• Polarizability: 36.826836 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: 2.36
• LOG S: -3.82
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6