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

• ChemBase ID: 191577
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1ccccc1)cccc3OC
• Canonical SMILES: COc1cccc2c1OC(N1C2CC(=N1)c1ccccc1)c1ccc(c(c1C(=O)O)OC)OC
• InChI: InChI=1S/C26H24N2O6/c1-31-20-11-7-10-16-19-14-18(15-8-5-4-6-9-15)27-28(19)25(34-23(16)20)17-12-13-21(32-2)24(33-3)22(17)26(29)30/h4-13,19,25H,14H2,1-3H3,(H,29,30)
• InChIKey: DXVSFRSZKJGQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-{10-methoxy-4-phenyl-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-{10-methoxy-4-phenyl-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: 164247487
• PubChem CID: 3796833

CALCULATED PROPERTIES

• Acid pKa: 3.1375883
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.5568882
• LogD (pH = 7.4): 0.5638648
• Log P: 3.5961726
• Molar Refractivity: 124.5246 cm^3
• Polarizability: 48.128593 Å^3
• Polar Surface Area: 89.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds