10-(2,5-dimethoxyphenyl)-8-oxa-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaen-13-one

• ChemBase ID: 192332
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: c12c(c3c(o2)cccc3)NC(=O)CN=C1c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1=NCC(=O)Nc2c1oc1c2cccc1)OC
• InChI: InChI=1S/C19H16N2O4/c1-23-11-7-8-14(24-2)13(9-11)17-19-18(21-16(22)10-20-17)12-5-3-4-6-15(12)25-19/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: JZIVYSMUOXHOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(2,5-dimethoxyphenyl)-8-oxa-11,14-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6,10-pentaen-13-one
• IUPAC Traditional name: 10-(2,5-dimethoxyphenyl)-8-oxa-11,14-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6,10-pentaen-13-one

Database IDs

• PubChem SID: 164248242
• PubChem CID: 687134

CALCULATED PROPERTIES

• Acid pKa: 10.839208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.371741
• LogD (pH = 7.4): 2.3716075
• Log P: 2.3717577
• Molar Refractivity: 93.5362 cm^3
• Polarizability: 36.0362 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds