4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase ID: 188979
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCCO
• Canonical SMILES: Oc1c(C(=O)NCCCO)c(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C16H18N2O4/c19-9-3-7-17-15(21)12-14(20)11-6-1-4-10-5-2-8-18(13(10)11)16(12)22/h1,4,6,19-20H,2-3,5,7-9H2,(H,17,21)
• InChIKey: HTRHYOOVUFKSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

Database IDs

• PubChem SID: 164244889
• PubChem CID: 54686431

CALCULATED PROPERTIES

• Acid pKa: 6.290409
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.49916866
• LogD (pH = 7.4): -1.5679437
• Log P: -0.43404704
• Molar Refractivity: 82.1489 cm^3
• Polarizability: 30.786928 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds