N-{[8-(1-benzofuran-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide

• ChemBase ID: 323676
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c1(oc2c(c1)cccc2)CN1CCC2(OC(CNC(=O)C3CCOCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1CCC2(O1)CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C24H32N2O4/c27-23(18-6-13-28-14-7-18)25-16-20-5-8-24(30-20)9-11-26(12-10-24)17-21-15-19-3-1-2-4-22(19)29-21/h1-4,15,18,20H,5-14,16-17H2,(H,25,27)
• InChIKey: ANUJYHMFEHXXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(1-benzofuran-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide
• IUPAC Traditional name: N-{[8-(1-benzofuran-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide
• Synonyms: N-{[8-(1-benzofuran-2-ylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.345703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4008583
• LogD (pH = 7.4): 0.20417875
• Log P: 1.787155
• Molar Refractivity: 115.0399 cm^3
• Polarizability: 46.09888 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -4.14
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5