2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase ID: 216490
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H30N2O5/c1-15(2)14-29-20-6-5-18-16(3)19(23(27)30-22(18)17(20)4)13-21(26)24-7-8-25-9-11-28-12-10-25/h5-6H,1,7-14H2,2-4H3,(H,24,26)
• InChIKey: ACTSPKSMCIVSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164272400
• PubChem CID: 8016148

CALCULATED PROPERTIES

• Acid pKa: 14.720112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3261299
• LogD (pH = 7.4): 2.1199055
• Log P: 2.1498704
• Molar Refractivity: 115.2157 cm^3
• Polarizability: 44.54571 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds