5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 678413
• Molecular Formular: C26H30N2O5
• Molecular Mass: 450.5268
• Monoisotopic Mass: 450.21547207
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)C/C=C/c1occc1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)C/C=C/c1ccco1)NCC1CCCO1
• InChI: InChI=1S/C26H30N2O5/c29-25(27-18-22-6-3-15-32-22)24-17-19-16-20(7-8-23(19)33-24)26(30)9-12-28(13-10-26)11-1-4-21-5-2-14-31-21/h1-2,4-5,7-8,14,16-17,22,30H,3,6,9-13,15,18H2,(H,27,29)/b4-1+
• InChIKey: CBYOUHOZYQFMAU-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-hydroxy-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07743361
• LogD (pH = 7.4): 1.6334869
• Log P: 2.1231363
• Molar Refractivity: 126.4851 cm^3
• Polarizability: 49.15449 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.45
• LOG S: -5.75
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 7