N-ethyl-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)benzamide

• ChemBase ID: 510801
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: C(=O)(N(CC1CCOCC1)CC)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc(cc1)O)CC1CCOCC1
• InChI: InChI=1S/C21H25NO3/c1-2-22(15-16-10-12-25-13-11-16)21(24)19-5-3-4-18(14-19)17-6-8-20(23)9-7-17/h3-9,14,16,23H,2,10-13,15H2,1H3
• InChIKey: WVHUHPXTLOOFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)benzamide
• IUPAC Traditional name: N-ethyl-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)benzamide
• Synonyms: N-ethyl-4'-hydroxy-N-(tetrahydro-2H-pyran-4-ylmethyl)biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.393474
• LogD (pH = 7.4): 3.3920047
• Log P: 3.3934932
• Molar Refractivity: 100.089 cm^3
• Polarizability: 39.41874 Å^3
• Polar Surface Area: 49.77 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: 2.72
• LOG S: -3.42
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5