N-[(2-ethoxyphenyl)methyl]-2,6-dihydroxy-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 828714
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: C(=O)(c1c(O)cccc1O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(O)cccc1O)Cc1ccccc1OCC
• InChI: InChI=1S/C19H21NO4/c1-3-12-20(13-14-8-5-6-11-17(14)24-4-2)19(23)18-15(21)9-7-10-16(18)22/h3,5-11,21-22H,1,4,12-13H2,2H3
• InChIKey: RAFMXQIREWMVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-2,6-dihydroxy-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-2,6-dihydroxy-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-N-(2-ethoxybenzyl)-2,6-dihydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.016224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6176558
• LogD (pH = 7.4): 4.524642
• Log P: 4.618967
• Molar Refractivity: 93.8787 cm^3
• Polarizability: 35.447144 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.39
• LOG S: -3.9
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7