N-cyclopropyl-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}propanamide

• ChemBase ID: 214628
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC1CC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C23H25NO4/c1-12-15(9-10-20(25)24-14-7-8-14)23(26)28-21-13(2)22-18(11-17(12)21)16-5-3-4-6-19(16)27-22/h11,14H,3-10H2,1-2H3,(H,24,25)
• InChIKey: SRZOMHRKAFIGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-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}propanamide
• IUPAC Traditional name: N-cyclopropyl-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}propanamide

Database IDs

• PubChem SID: 164270538
• PubChem CID: 4967957

CALCULATED PROPERTIES

• Acid pKa: 15.052253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8183901
• LogD (pH = 7.4): 3.8183908
• Log P: 3.8183908
• Molar Refractivity: 106.3812 cm^3
• Polarizability: 41.687412 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds