N-methyl-2-[2-(oxan-2-ylmethyl)phenoxy]acetamide

• ChemBase ID: 336379
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(COc1c(CC2OCCCC2)cccc1)NC
• Canonical SMILES: CNC(=O)COc1ccccc1CC1CCCCO1
• InChI: InChI=1S/C15H21NO3/c1-16-15(17)11-19-14-8-3-2-6-12(14)10-13-7-4-5-9-18-13/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H,16,17)
• InChIKey: DATSVBCBUHQYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[2-(oxan-2-ylmethyl)phenoxy]acetamide
• IUPAC Traditional name: N-methyl-2-[2-(oxan-2-ylmethyl)phenoxy]acetamide
• Synonyms: N-methyl-2-[2-(tetrahydro-2H-pyran-2-ylmethyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2737255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7848624
• LogD (pH = 7.4): 1.7848624
• Log P: 1.7848624
• Molar Refractivity: 73.459 cm^3
• Polarizability: 28.673775 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -2.6
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5