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-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase ID: 214555
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCN1CCOCC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCN1CCOCC1
• InChI: InChI=1S/C25H30N2O5/c1-15-18-13-20-17-5-3-4-6-21(17)31-24(20)16(2)23(18)32-25(29)19(15)14-22(28)26-7-8-27-9-11-30-12-10-27/h13H,3-12,14H2,1-2H3,(H,26,28)
• InChIKey: QDKBEGYAWSVGGO-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-[2-(morpholin-4-yl)ethyl]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-[2-(morpholin-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164270465
• PubChem CID: 4967831

CALCULATED PROPERTIES

• Acid pKa: 14.705042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8846614
• LogD (pH = 7.4): 2.678437
• Log P: 2.7084017
• Molar Refractivity: 121.6626 cm^3
• Polarizability: 47.593266 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