2,6-dihydroxy-N-[3-(2-methoxyphenyl)propyl]benzamide

• ChemBase ID: 332155
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c1(C(=O)NCCCc2c(OC)cccc2)c(O)cccc1O
• Canonical SMILES: COc1ccccc1CCCNC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C17H19NO4/c1-22-15-10-3-2-6-12(15)7-5-11-18-17(21)16-13(19)8-4-9-14(16)20/h2-4,6,8-10,19-20H,5,7,11H2,1H3,(H,18,21)
• InChIKey: NZBKEPWLEBTSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-[3-(2-methoxyphenyl)propyl]benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-[3-(2-methoxyphenyl)propyl]benzamide
• Synonyms: 2,6-dihydroxy-N-[3-(2-methoxyphenyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.04219
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.039228
• LogD (pH = 7.4): 3.951128
• Log P: 4.0404634
• Molar Refractivity: 84.4267 cm^3
• Polarizability: 32.01436 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.1
• LOG S: -4.32
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6