2-(4-chlorophenyl)-6-(3-ethoxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 202104
• Molecular Formular: C25H26ClN3O3
• Molecular Mass: 451.94524
• Monoisotopic Mass: 451.16626939
• SMILES: N12C(C(=O)N(CC2=O)CCCOCC)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: CCOCCCN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C25H26ClN3O3/c1-2-32-13-5-12-28-15-22(30)29-21(25(28)31)14-19-18-6-3-4-7-20(18)27-23(19)24(29)16-8-10-17(26)11-9-16/h3-4,6-11,21,24,27H,2,5,12-15H2,1H3
• InChIKey: QMMGFWNPVRJLEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-6-(3-ethoxypropyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: 2-(4-chlorophenyl)-6-(3-ethoxypropyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164258014
• PubChem CID: 3733867

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9899437
• LogD (pH = 7.4): 2.9899437
• Log P: 2.9899437
• Molar Refractivity: 123.777 cm^3
• Polarizability: 48.88233 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds