N-(2,5-dimethoxyphenyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase ID: 663299
• Molecular Formular: C28H30N2O6
• Molecular Mass: 490.5476
• Monoisotopic Mass: 490.21038669
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2)C(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccc(o1)C)OC
• InChI: InChI=1S/C28H30N2O6/c1-18-4-6-22(35-18)17-30-12-10-28(32,11-13-30)20-5-8-24-19(14-20)15-26(36-24)27(31)29-23-16-21(33-2)7-9-25(23)34-3/h4-9,14-16,32H,10-13,17H2,1-3H3,(H,29,31)
• InChIKey: FZPBRGMRXCOHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• Synonyms: N-(2,5-dimethoxyphenyl)-5-{4-hydroxy-1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.116341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29671326
• LogD (pH = 7.4): 2.0693562
• Log P: 2.9964187
• Molar Refractivity: 137.5463 cm^3
• Polarizability: 53.04218 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.18
• LOG S: -5.61
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 5