2,3-dimethoxy-6-[4-(4-methylphenyl)-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(9),4,10,12-tetraen-7-yl]benzoic acid

• ChemBase ID: 189425
• Molecular Formular: C26H24N2O5
• Molecular Mass: 444.47916
• Monoisotopic Mass: 444.16852188
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1ccc(cc1)C)cccc3
• Canonical SMILES: COc1c(OC)ccc(c1C(=O)O)C1Oc2ccccc2C2N1N=C(C2)c1ccc(cc1)C
• InChI: InChI=1S/C26H24N2O5/c1-15-8-10-16(11-9-15)19-14-20-17-6-4-5-7-21(17)33-25(28(20)27-19)18-12-13-22(31-2)24(32-3)23(18)26(29)30/h4-13,20,25H,14H2,1-3H3,(H,29,30)
• InChIKey: WQNPXEOURZCILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-[4-(4-methylphenyl)-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]benzoic acid
• IUPAC Traditional name: 2,3-dimethoxy-6-[4-(4-methylphenyl)-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]benzoic acid

Database IDs

• PubChem SID: 164245335
• PubChem CID: 3743718

CALCULATED PROPERTIES

• Acid pKa: 3.2120018
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2278833
• LogD (pH = 7.4): 1.2349846
• Log P: 4.204984
• Molar Refractivity: 123.1026 cm^3
• Polarizability: 47.360775 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds