2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 214246
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1occc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCc1ccco1
• InChI: InChI=1S/C24H23NO5/c1-13-17-10-19-16-7-3-4-8-20(16)29-23(19)14(2)22(17)30-24(27)18(13)11-21(26)25-12-15-6-5-9-28-15/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,25,26)
• InChIKey: KFGWLZKBNZRNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(furan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164270156
• PubChem CID: 4869720

CALCULATED PROPERTIES

• Acid pKa: 13.147615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6929774
• LogD (pH = 7.4): 3.6929767
• Log P: 3.6929774
• Molar Refractivity: 111.5725 cm^3
• Polarizability: 43.351513 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds