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

• ChemBase ID: 227996
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)c1cc(c(cc1)OC)OC)cc3)CCC2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C21H21N3O5/c1-28-17-8-5-12(10-18(17)29-2)19(25)22-13-6-7-15-14(11-13)21(27)24-9-3-4-16(24)20(26)23-15/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: LJLWILZHNJYDTJ-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}-3,4-dimethoxybenzamide
• IUPAC Traditional name: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}-3,4-dimethoxybenzamide

Database IDs

• PubChem SID: 164283906
• PubChem CID: 71755114

CALCULATED PROPERTIES

• Acid pKa: 10.782171
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2545714
• LogD (pH = 7.4): 2.2544026
• Log P: 2.2545736
• Molar Refractivity: 108.9799 cm^3
• Polarizability: 39.809566 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds