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

• ChemBase ID: 228157
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)c1c(OC)cccc1)cc3)CCC2
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C20H19N3O4/c1-27-17-7-3-2-5-13(17)18(24)21-12-8-9-15-14(11-12)20(26)23-10-4-6-16(23)19(25)22-15/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,21,24)(H,22,25)
• InChIKey: CJOZQEMAJXFKGZ-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-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}-2-methoxybenzamide

Database IDs

• PubChem SID: 164284067
• PubChem CID: 71755274

CALCULATED PROPERTIES

• Acid pKa: 10.328815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4122388
• LogD (pH = 7.4): 2.4117591
• Log P: 2.412245
• Molar Refractivity: 102.5167 cm^3
• Polarizability: 37.26951 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