N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl}-4-methoxybenzamide

• ChemBase ID: 227787
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)c1ccc(cc1)OC)cc3)CCC2
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C20H19N3O4/c1-27-14-7-4-12(5-8-14)18(24)21-13-6-9-16-15(11-13)20(26)23-10-2-3-17(23)19(25)22-16/h4-9,11,17H,2-3,10H2,1H3,(H,21,24)(H,22,25)
• InChIKey: MDRQFOQEPNUTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}-4-methoxybenzamide
• IUPAC Traditional name: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}-4-methoxybenzamide

Database IDs

• PubChem SID: 164283697
• PubChem CID: 71754907

CALCULATED PROPERTIES

• Acid pKa: 10.903811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4122431
• LogD (pH = 7.4): 2.4121156
• Log P: 2.412245
• Molar Refractivity: 102.5167 cm^3
• Polarizability: 37.26693 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds