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-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase ID: 213789
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCN1CCOCC1
• InChI: InChI=1S/C25H30N2O5/c1-16-18-13-20-17-5-2-3-6-21(17)31-23(20)15-22(18)32-25(29)19(16)14-24(28)26-7-4-8-27-9-11-30-12-10-27/h13,15H,2-12,14H2,1H3,(H,26,28)
• InChIKey: PQZACVQNFPOYFD-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-[3-(morpholin-4-yl)propyl]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-[3-(morpholin-4-yl)propyl]acetamide

Database IDs

• PubChem SID: 164269699
• PubChem CID: 4868932

CALCULATED PROPERTIES

• Acid pKa: 14.721511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7417764
• LogD (pH = 7.4): 2.1082785
• Log P: 2.25494
• Molar Refractivity: 121.4868 cm^3
• Polarizability: 47.668507 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