ethyl 3-[7-(carbamoylmethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoate

• ChemBase ID: 198039
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N
• InChI: InChI=1S/C18H21NO6/c1-4-23-16(21)8-6-13-10(2)12-5-7-14(24-9-15(19)20)11(3)17(12)25-18(13)22/h5,7H,4,6,8-9H2,1-3H3,(H2,19,20)
• InChIKey: ILTJBTZXUWTWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253949
• PubChem CID: 907650

CALCULATED PROPERTIES

• Acid pKa: 15.091253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.576693
• LogD (pH = 7.4): 1.576693
• Log P: 1.576693
• Molar Refractivity: 89.984 cm^3
• Polarizability: 34.909744 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds