4-(propan-2-yl)-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13(18),14,16-tetraene-3,5-dione

• ChemBase ID: 215643
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: c12c(=O)n(c(=O)[nH]c1OCC1C2c2c(OC1)cccc2)C(C)C
• Canonical SMILES: CC(n1c(=O)[nH]c2c(c1=O)C1C(CO2)COc2c1cccc2)C
• InChI: InChI=1S/C17H18N2O4/c1-9(2)19-16(20)14-13-10(8-23-15(14)18-17(19)21)7-22-12-6-4-3-5-11(12)13/h3-6,9-10,13H,7-8H2,1-2H3,(H,18,21)
• InChIKey: PTDMVKNDDZWHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraene-3,5-dione
• IUPAC Traditional name: 4-isopropyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraene-3,5-dione

Database IDs

• PubChem SID: 164271553
• PubChem CID: 16406212

CALCULATED PROPERTIES

• Acid pKa: 9.535624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5087036
• LogD (pH = 7.4): 1.5056129
• Log P: 1.508743
• Molar Refractivity: 92.4366 cm^3
• Polarizability: 31.98016 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds