methyl 4-[14-(furan-2-yl)-9-hexanoyl-12-oxo-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-10-yl]benzoate

• ChemBase ID: 192698
• Molecular Formular: C31H32N2O5
• Molecular Mass: 512.59618
• Monoisotopic Mass: 512.23112213
• SMILES: C12=C(Nc3c(N(C1c1ccc(C(=O)OC)cc1)C(=O)CCCCC)cccc3)CC(c1occc1)CC2=O
• Canonical SMILES: CCCCCC(=O)N1C(c2ccc(cc2)C(=O)OC)C2=C(Nc3c1cccc3)CC(CC2=O)c1ccco1
• InChI: InChI=1S/C31H32N2O5/c1-3-4-5-12-28(35)33-25-10-7-6-9-23(25)32-24-18-22(27-11-8-17-38-27)19-26(34)29(24)30(33)20-13-15-21(16-14-20)31(36)37-2/h6-11,13-17,22,30,32H,3-5,12,18-19H2,1-2H3
• InChIKey: ALYUYYKIQOZLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[14-(furan-2-yl)-9-hexanoyl-12-oxo-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-10-yl]benzoate
• IUPAC Traditional name: methyl 4-[14-(furan-2-yl)-9-hexanoyl-12-oxo-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-10-yl]benzoate

Database IDs

• PubChem SID: 164248608
• PubChem CID: 3880750

CALCULATED PROPERTIES

• Acid pKa: 12.5401745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.024452
• LogD (pH = 7.4): 4.0244517
• Log P: 5.053773
• Molar Refractivity: 147.0764 cm^3
• Polarizability: 55.442295 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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