2-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-ylmethyl)phenoxy]acetamide

• ChemBase ID: 359365
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: N1(Cc2c(OCC(=O)N)cccc2)c2c(OCC1)cccc2
• Canonical SMILES: NC(=O)COc1ccccc1CN1CCOc2c1cccc2
• InChI: InChI=1S/C17H18N2O3/c18-17(20)12-22-15-7-3-1-5-13(15)11-19-9-10-21-16-8-4-2-6-14(16)19/h1-8H,9-12H2,(H2,18,20)
• InChIKey: QXKGRADWHMDDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-ylmethyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenoxy]acetamide
• Synonyms: 2-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-ylmethyl)phenoxy]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.55

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.3885145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9899343
• LogD (pH = 7.4): 1.989936
• Log P: 1.989936
• Molar Refractivity: 83.9634 cm^3
• Polarizability: 32.099785 Å^3
• Polar Surface Area: 64.79 Å^2