3-{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]propanamide

• ChemBase ID: 213842
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCN1CCOCC1
• InChI: InChI=1S/C25H30N2O5/c1-16-17(6-7-24(28)26-8-9-27-10-12-30-13-11-27)25(29)32-22-15-23-20(14-19(16)22)18-4-2-3-5-21(18)31-23/h14-15H,2-13H2,1H3,(H,26,28)
• InChIKey: LYAMBDHIGMZWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{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]propanamide
• IUPAC Traditional name: 3-{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]propanamide

Database IDs

• PubChem SID: 164269752
• PubChem CID: 4869009

CALCULATED PROPERTIES

• Acid pKa: 15.172706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8444598
• LogD (pH = 7.4): 2.6117682
• Log P: 2.639549
• Molar Refractivity: 121.2224 cm^3
• Polarizability: 47.668575 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds