ethyl 3-{7-[(diethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 197691
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N(CC)CC)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N(CC)CC
• InChI: InChI=1S/C22H29NO6/c1-6-23(7-2)19(24)13-28-18-11-9-16-14(4)17(10-12-20(25)27-8-3)22(26)29-21(16)15(18)5/h9,11H,6-8,10,12-13H2,1-5H3
• InChIKey: BJYLPCZINYCZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[(diethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[(diethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164253601
• PubChem CID: 1751698

CALCULATED PROPERTIES

• Acid pKa: 16.591259
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7376611
• LogD (pH = 7.4): 2.7376611
• Log P: 2.7376611
• Molar Refractivity: 109.2746 cm^3
• Polarizability: 42.2429 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds