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

• ChemBase ID: 214522
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCN1CCOCC1
• InChI: InChI=1S/C24H28N2O5/c1-15-17-12-19-16-4-2-3-5-20(16)30-22(19)14-21(17)31-24(28)18(15)13-23(27)25-6-7-26-8-10-29-11-9-26/h12,14H,2-11,13H2,1H3,(H,25,27)
• InChIKey: CMGXDILCCYWIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-methyl-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-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{7-methyl-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-[2-(morpholin-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164270432
• PubChem CID: 4967758

CALCULATED PROPERTIES

• Acid pKa: 14.677126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.37124
• LogD (pH = 7.4): 2.1650155
• Log P: 2.1949804
• Molar Refractivity: 116.6214 cm^3
• Polarizability: 45.828503 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds