6,7-dimethoxy-3-{[11-(2-methoxyethyl)-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl]amino}-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 223005
• Molecular Formular: C23H26N4O5
• Molecular Mass: 438.47634
• Monoisotopic Mass: 438.19031995
• SMILES: c12n(c3c(n1)cc(NC1OC(=O)c4c1ccc(c4OC)OC)cc3)CCN(C2)CCOC
• Canonical SMILES: COCCN1CCn2c(C1)nc1c2ccc(c1)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C23H26N4O5/c1-29-11-10-26-8-9-27-17-6-4-14(12-16(17)25-19(27)13-26)24-22-15-5-7-18(30-2)21(31-3)20(15)23(28)32-22/h4-7,12,22,24H,8-11,13H2,1-3H3
• InChIKey: IOXLDYNITFYDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-{[11-(2-methoxyethyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl]amino}-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3-{[11-(2-methoxyethyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl]amino}-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164278915
• PubChem CID: 45490632

CALCULATED PROPERTIES

• Acid pKa: 11.241425
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3815782
• LogD (pH = 7.4): 2.0908496
• Log P: 2.1189816
• Molar Refractivity: 119.3361 cm^3
• Polarizability: 46.556396 Å^3
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds