7-[2-(morpholin-4-yl)-2-oxoethoxy]-4-propyl-2H-chromen-2-one

• ChemBase ID: 192877
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCOCC1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C18H21NO5/c1-2-3-13-10-18(21)24-16-11-14(4-5-15(13)16)23-12-17(20)19-6-8-22-9-7-19/h4-5,10-11H,2-3,6-9,12H2,1H3
• InChIKey: LXLWEEGQOIXUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(morpholin-4-yl)-2-oxoethoxy]-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(morpholin-4-yl)-2-oxoethoxy]-4-propylchromen-2-one

Database IDs

• PubChem SID: 164248787
• PubChem CID: 906355

CALCULATED PROPERTIES

• Acid pKa: 16.544132
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7141126
• LogD (pH = 7.4): 1.7141126
• Log P: 1.7141126
• Molar Refractivity: 88.2705 cm^3
• Polarizability: 34.151806 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds