2-(2H-1,3-benzodioxol-5-yloxy)-N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl}acetamide

• ChemBase ID: 227848
• Molecular Formular: C21H19N3O6
• Molecular Mass: 409.39206
• Monoisotopic Mass: 409.12738534
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)COc1cc4c(OCO4)cc1)cc3)CCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N3O6/c25-19(10-28-13-4-6-17-18(9-13)30-11-29-17)22-12-3-5-15-14(8-12)21(27)24-7-1-2-16(24)20(26)23-15/h3-6,8-9,16H,1-2,7,10-11H2,(H,22,25)(H,23,26)
• InChIKey: VNWDPJVCVCCPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}acetamide

Database IDs

• PubChem SID: 164283758
• PubChem CID: 71754967

CALCULATED PROPERTIES

• Acid pKa: 11.94194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8558786
• LogD (pH = 7.4): 1.8558669
• Log P: 1.8558788
• Molar Refractivity: 107.112 cm^3
• Polarizability: 39.83292 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds