2-{6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}ethyl 2-methylprop-2-enoate

• ChemBase ID: 186706
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: c12c(c(c(c(=O)o2)CCOC(=O)C(=C)C)C)cc2c3c1CCCN3CCC2
• Canonical SMILES: O=C(C(=C)C)OCCc1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C22H25NO4/c1-13(2)21(24)26-11-8-16-14(3)18-12-15-6-4-9-23-10-5-7-17(19(15)23)20(18)27-22(16)25/h12H,1,4-11H2,2-3H3
• InChIKey: XGRWLSXPAVVBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}ethyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-{6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}ethyl 2-methylprop-2-enoate

Database IDs

• PubChem SID: 164242616
• PubChem CID: 1427031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3836637
• LogD (pH = 7.4): 4.389382
• Log P: 4.3894553
• Molar Refractivity: 105.1235 cm^3
• Polarizability: 39.689228 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds