N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl}acetamide

• ChemBase ID: 4737
• Molecular Formular: C22H27NO7
• Molecular Mass: 417.45228
• Monoisotopic Mass: 417.17875221
• SMILES: c1c(cc2c(c1)OCCOCCOc1c(OCCOCCO2)cccc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cccc1
• InChI: InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)
• InChIKey: YHKGWOJTUMJPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl}acetamide
• IUPAC Traditional name: N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl}acetamide
• Synonyms: N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide

Database IDs

• PubChem SID: 160968169; 99443555
• PubChem CID: 3943211

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478656
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.116516
• LogD (pH = 7.4): 2.116516
• Log P: 2.116516
• Molar Refractivity: 110.9808 cm^3
• Polarizability: 42.944927 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.85
• LOG S: -4.35
• Solubility (Water): 1.88e-02 g/l

DETAILS

DrugBank - DB07084

Drug information: experimental