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

• ChemBase ID: 220783
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCc4occc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NCc1ccco1)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H23N3O4/c24-18(21-10-16-3-2-8-27-16)6-7-19(25)22-11-14-9-15(13-22)17-4-1-5-20(26)23(17)12-14/h1-5,8,14-15H,6-7,9-13H2,(H,21,24)
• InChIKey: KGSRZTCMIKWQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276693
• PubChem CID: 42506838

CALCULATED PROPERTIES

• Acid pKa: 13.806137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6435969
• LogD (pH = 7.4): -0.6435955
• Log P: -0.6435954
• Molar Refractivity: 101.1099 cm^3
• Polarizability: 37.66206 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds