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-(propan-2-yl)propanamide

• ChemBase ID: 214397
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C22H25NO4/c1-12(2)23-21(24)9-8-14-13(3)16-10-17-15-6-4-5-7-18(15)26-20(17)11-19(16)27-22(14)25/h10-12H,4-9H2,1-3H3,(H,23,24)
• InChIKey: LGCMFUMJHPHIFI-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-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-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}propanamide

Database IDs

• PubChem SID: 164270307
• PubChem CID: 4869946

CALCULATED PROPERTIES

• Acid pKa: 15.067657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6127872
• LogD (pH = 7.4): 3.612788
• Log P: 3.612788
• Molar Refractivity: 103.2962 cm^3
• Polarizability: 40.65029 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