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

• ChemBase ID: 192802
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1occc1)cccc3OC
• Canonical SMILES: COc1c(OC)ccc(c1C(=O)O)C1Oc2c(OC)cccc2C2N1N=C(C2)c1ccco1
• InChI: InChI=1S/C24H22N2O7/c1-29-18-7-4-6-13-16-12-15(17-8-5-11-32-17)25-26(16)23(33-21(13)18)14-9-10-19(30-2)22(31-3)20(14)24(27)28/h4-11,16,23H,12H2,1-3H3,(H,27,28)
• InChIKey: HUENYZYZHQRGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248712
• PubChem CID: 3797897

CALCULATED PROPERTIES

• Acid pKa: 2.9772155
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.61731523
• LogD (pH = 7.4): -0.37593102
• Log P: 3.101402
• Molar Refractivity: 116.9155 cm^3
• Polarizability: 45.053642 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (5:4)
• Classification: Derivatives & analogs of Natural Compounds