6-{[3-(1,2-oxazol-3-yl)-4-oxo-4H-chromen-7-yl]oxy}-6-oxohexan-1-aminium chloride

• ChemBase ID: 184920
• Molecular Formular: C18H19ClN2O5
• Molecular Mass: 378.80686
• Monoisotopic Mass: 378.0982494
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCCCC[NH3+])cc2)c1nocc1.[Cl-]
• Canonical SMILES: [NH3+]CCCCCC(=O)Oc1ccc2c(c1)occ(c2=O)c1nocc1.[Cl-]
• InChI: InChI=1S/C18H18N2O5.ClH/c19-8-3-1-2-4-17(21)25-12-5-6-13-16(10-12)23-11-14(18(13)22)15-7-9-24-20-15;/h5-7,9-11H,1-4,8,19H2;1H
• InChIKey: DVADFBMLFIFXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(1,2-oxazol-3-yl)-4-oxo-4H-chromen-7-yl]oxy}-6-oxohexan-1-aminium chloride
• IUPAC Traditional name: 6-{[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl]oxy}-6-oxohexan-1-aminium chloride

Database IDs

• PubChem SID: 164240830
• PubChem CID: 52993410

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83808166
• LogD (pH = 7.4): -0.41830134
• Log P: 2.1859064
• Molar Refractivity: 101.2515 cm^3
• Polarizability: 34.56612 Å^3
• Polar Surface Area: 106.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds