N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide

• ChemBase ID: 220910
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: n12c([C@@H]3CN(C(=O)CCCC(=O)NCc4occc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NCc1ccco1)CCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H25N3O4/c25-19(22-11-17-4-3-9-28-17)6-2-7-20(26)23-12-15-10-16(14-23)18-5-1-8-21(27)24(18)13-15/h1,3-5,8-9,15-16H,2,6-7,10-14H2,(H,22,25)
• InChIKey: RJAGVPMSXZVMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide

Database IDs

• PubChem SID: 164276820
• PubChem CID: 42648696

CALCULATED PROPERTIES

• Acid pKa: 13.844788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19903323
• LogD (pH = 7.4): -0.19902693
• Log P: -0.1990267
• Molar Refractivity: 105.7109 cm^3
• Polarizability: 39.49545 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds