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-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase ID: 214574
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCn1cncc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCCn1cncc1
• InChI: InChI=1S/C25H27N3O4/c1-15-18-12-20-17-6-3-4-7-21(17)31-24(20)16(2)23(18)32-25(30)19(15)13-22(29)27-8-5-10-28-11-9-26-14-28/h9,11-12,14H,3-8,10,13H2,1-2H3,(H,27,29)
• InChIKey: XNMXREKGAUBKHR-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-[3-(1H-imidazol-1-yl)propyl]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-[3-(imidazol-1-yl)propyl]acetamide

Database IDs

• PubChem SID: 164270484
• PubChem CID: 4967855

CALCULATED PROPERTIES

• Acid pKa: 14.685209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3423083
• LogD (pH = 7.4): 2.806479
• Log P: 2.8751445
• Molar Refractivity: 121.3749 cm^3
• Polarizability: 46.985035 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds