6-(furan-2-yl)-3-methyl-N-(3-methylbutyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

• ChemBase ID: 216833
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: N12C(=O)[C@@H]3[C@]4([C@@H]1[C@@H](C(=O)C[C@@H]2c1occc1)C)O[C@H]([C@H]3C(=O)NCCC(C)C)C=C4
• Canonical SMILES: CC(CCNC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N1[C@H]3[C@H](C)C(=O)C[C@@H]1c1ccco1)O2)C
• InChI: InChI=1S/C23H28N2O5/c1-12(2)7-9-24-21(27)18-17-6-8-23(30-17)19(18)22(28)25-14(16-5-4-10-29-16)11-15(26)13(3)20(23)25/h4-6,8,10,12-14,17-20H,7,9,11H2,1-3H3,(H,24,27)/t13-,14-,17+,18-,19-,20+,23-/m1/s1
• InChIKey: ABSCUOCHZNHNMO-PYFPOGAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)-3-methyl-N-(3-methylbutyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide
• IUPAC Traditional name: 6-(furan-2-yl)-3-methyl-N-(3-methylbutyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide

Database IDs

• PubChem SID: 164272743
• PubChem CID: 71753257

CALCULATED PROPERTIES

• Acid pKa: 15.157738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.613384
• LogD (pH = 7.4): 1.613384
• Log P: 1.6133841
• Molar Refractivity: 108.4864 cm^3
• Polarizability: 42.26238 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds