9-(2-methoxyethyl)-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 221800
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: C1(=O)N2C(C(=O)N(c3c1cccc3)CCOC)CCC2
• Canonical SMILES: COCCN1C(=O)C2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C15H18N2O3/c1-20-10-9-17-12-6-3-2-5-11(12)14(18)16-8-4-7-13(16)15(17)19/h2-3,5-6,13H,4,7-10H2,1H3
• InChIKey: OYEMOBWGSLQZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-methoxyethyl)-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: 9-(2-methoxyethyl)-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

Database IDs

• PubChem SID: 164277710
• PubChem CID: 17035874

CALCULATED PROPERTIES

• Acid pKa: 14.736695
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6451218
• LogD (pH = 7.4): 0.64512193
• Log P: 0.64512193
• Molar Refractivity: 74.6794 cm^3
• Polarizability: 28.34942 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds