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

• ChemBase ID: 363849
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H30N2O5/c1-17-4-6-21(31-17)16-27-10-8-25(29,9-11-27)19-5-7-22-18(13-19)14-23(32-22)24(28)26-15-20-3-2-12-30-20/h4-7,13-14,20,29H,2-3,8-12,15-16H2,1H3,(H,26,28)
• InChIKey: VZOLBBZQSUFHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98748046
• LogD (pH = 7.4): 0.7852136
• Log P: 1.7127819
• Molar Refractivity: 121.3162 cm^3
• Polarizability: 47.402576 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.53
• LOG S: -5.54
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6