2-(1,2-benzoxazol-3-yl)-1-(1,2-oxazinan-2-yl)ethan-1-one

• ChemBase ID: 480692
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(noc2c1cccc2)CC(=O)N1OCCCC1
• Canonical SMILES: O=C(N1CCCCO1)Cc1noc2c1cccc2
• InChI: InChI=1S/C13H14N2O3/c16-13(15-7-3-4-8-17-15)9-11-10-5-1-2-6-12(10)18-14-11/h1-2,5-6H,3-4,7-9H2
• InChIKey: WDXVHQNLQMANAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-1-(1,2-oxazinan-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-1-(1,2-oxazinan-2-yl)ethanone
• Synonyms: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5775776
• LogD (pH = 7.4): 1.5775776
• Log P: 1.5775776
• Molar Refractivity: 65.2701 cm^3
• Polarizability: 26.05548 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -2.11
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2