5-(2-methylpropanoyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 186886
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: c1(c(=O)oc2c3c4c(cc2c1)CCCN4CCC3)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4)C
• InChI: InChI=1S/C19H21NO3/c1-11(2)17(21)15-10-13-9-12-5-3-7-20-8-4-6-14(16(12)20)18(13)23-19(15)22/h9-11H,3-8H2,1-2H3
• InChIKey: PBMDOHQXJXBXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropanoyl)-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: 5-(2-methylpropanoyl)-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

Database IDs

• PubChem SID: 164242796
• PubChem CID: 3137784

CALCULATED PROPERTIES

• Acid pKa: 19.471336
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.015625
• LogD (pH = 7.4): 4.020644
• Log P: 4.0207086
• Molar Refractivity: 90.6252 cm^3
• Polarizability: 33.71126 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds