ethyl 8-oxa-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene-13-carboxylate

• ChemBase ID: 185490
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1([nH]c2c(c1)cc1c(oc3c1cccc3)c2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)cc1c(c2)oc2c1cccc2
• InChI: InChI=1S/C17H13NO3/c1-2-20-17(19)14-8-10-7-12-11-5-3-4-6-15(11)21-16(12)9-13(10)18-14/h3-9,18H,2H2,1H3
• InChIKey: NHLFBAJYLLKHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-oxa-12-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,13,15-heptaene-13-carboxylate
• IUPAC Traditional name: ethyl 8-oxa-12-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,13,15-heptaene-13-carboxylate

Database IDs

• PubChem SID: 164241400
• PubChem CID: 3789389

CALCULATED PROPERTIES

• Acid pKa: 10.643412
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5302925
• LogD (pH = 7.4): 3.5300777
• Log P: 3.5302951
• Molar Refractivity: 78.9647 cm^3
• Polarizability: 33.79654 Å^3
• Polar Surface Area: 55.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds