(1S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

• ChemBase ID: 216544
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• 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)Nc1ccccc1)C=C4
• Canonical SMILES: O=C([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)Nc1ccccc1
• InChI: InChI=1S/C24H22N2O5/c1-13-16(27)12-15(17-8-5-11-30-17)26-21(13)24-10-9-18(31-24)19(20(24)23(26)29)22(28)25-14-6-3-2-4-7-14/h2-11,13,15,18-21H,12H2,1H3,(H,25,28)/t13-,15-,18-,19-,20-,21+,24+/m1/s1
• InChIKey: WPBZOXULLMVBCB-QNPLSNGOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272454
• PubChem CID: 52193359

CALCULATED PROPERTIES

• Acid pKa: 13.53194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0200343
• LogD (pH = 7.4): 2.020034
• Log P: 2.0200343
• Molar Refractivity: 111.6226 cm^3
• Polarizability: 42.625065 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds