N-ethyl-2,6-dihydroxy-N-[2-(4-methylphenoxy)ethyl]benzamide

• ChemBase ID: 748695
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(C(=O)N(CCOc2ccc(cc2)C)CC)c(O)cccc1O
• Canonical SMILES: CCN(C(=O)c1c(O)cccc1O)CCOc1ccc(cc1)C
• InChI: InChI=1S/C18H21NO4/c1-3-19(11-12-23-14-9-7-13(2)8-10-14)18(22)17-15(20)5-4-6-16(17)21/h4-10,20-21H,3,11-12H2,1-2H3
• InChIKey: BJOWXJJZEOEVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,6-dihydroxy-N-[2-(4-methylphenoxy)ethyl]benzamide
• IUPAC Traditional name: N-ethyl-2,6-dihydroxy-N-[2-(4-methylphenoxy)ethyl]benzamide
• Synonyms: N-ethyl-2,6-dihydroxy-N-[2-(4-methylphenoxy)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.022021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4770927
• LogD (pH = 7.4): 4.385197
• Log P: 4.4783864
• Molar Refractivity: 89.2336 cm^3
• Polarizability: 33.778282 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.37
• LOG S: -3.8
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6