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-(2-methylpropyl)acetamide

• ChemBase ID: 213932
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C22H25NO4/c1-12(2)11-23-21(24)9-16-13(3)15-8-17-14-6-4-5-7-18(14)26-20(17)10-19(15)27-22(16)25/h8,10,12H,4-7,9,11H2,1-3H3,(H,23,24)
• InChIKey: NMURAXREHXTGGM-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-(2-methylpropyl)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-(2-methylpropyl)acetamide

Database IDs

• PubChem SID: 164269842
• PubChem CID: 4869157

CALCULATED PROPERTIES

• Acid pKa: 14.701225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6391394
• LogD (pH = 7.4): 3.6391394
• Log P: 3.6391394
• Molar Refractivity: 103.272 cm^3
• Polarizability: 40.65022 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