3-{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-[3-(1H-imidazol-1-yl)propyl]propanamide

• ChemBase ID: 214715
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCn1cncc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCCn1cncc1
• InChI: InChI=1S/C26H29N3O4/c1-16-18(8-9-23(30)28-10-5-12-29-13-11-27-15-29)26(31)33-24-17(2)25-21(14-20(16)24)19-6-3-4-7-22(19)32-25/h11,13-15H,3-10,12H2,1-2H3,(H,28,30)
• InChIKey: UZOWNJLPOYFYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{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-[3-(1H-imidazol-1-yl)propyl]propanamide
• IUPAC Traditional name: 3-{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-[3-(imidazol-1-yl)propyl]propanamide

Database IDs

• PubChem SID: 164270625
• PubChem CID: 4968104

CALCULATED PROPERTIES

• Acid pKa: 15.176142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.786876
• LogD (pH = 7.4): 3.2510476
• Log P: 3.319713
• Molar Refractivity: 125.9759 cm^3
• Polarizability: 48.82586 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds