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

• ChemBase ID: 227472
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)COc1ccc(cc1)OC)cc3)CCC2
• Canonical SMILES: COc1ccc(cc1)OCC(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C21H21N3O5/c1-28-14-5-7-15(8-6-14)29-12-19(25)22-13-4-9-17-16(11-13)21(27)24-10-2-3-18(24)20(26)23-17/h4-9,11,18H,2-3,10,12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: DONMJIAYNHECPS-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}-2-(4-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}-2-(4-methoxyphenoxy)acetamide

Database IDs

• PubChem SID: 164283382
• PubChem CID: 71754603

CALCULATED PROPERTIES

• Acid pKa: 11.941949
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0749738
• LogD (pH = 7.4): 2.0749621
• Log P: 2.074974
• Molar Refractivity: 107.8083 cm^3
• Polarizability: 39.832134 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds