5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 598526
• Molecular Formular: C28H34N2O6
• Molecular Mass: 494.57936
• Monoisotopic Mass: 494.24168682
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(c(OCC)ccc3)O)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C28H34N2O6/c1-2-34-24-7-3-5-19(26(24)31)18-30-12-10-28(33,11-13-30)21-8-9-23-20(15-21)16-25(36-23)27(32)29-17-22-6-4-14-35-22/h3,5,7-9,15-16,22,31,33H,2,4,6,10-14,17-18H2,1H3,(H,29,32)
• InChIKey: FESXWKOPNKGYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(3-ethoxy-2-hydroxybenzyl)-4-hydroxy-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.527254
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7621255
• LogD (pH = 7.4): 0.88412374
• Log P: 1.8244596
• Molar Refractivity: 136.9683 cm^3
• Polarizability: 53.736046 Å^3
• Polar Surface Area: 104.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.57
• LOG S: -5.6
• Polar Surface Area: 104.4 Å^2
• Rotatable Bonds: 6