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

• ChemBase ID: 197650
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C17H19NO6/c1-3-22-16(20)7-6-13-10(2)12-5-4-11(23-9-15(18)19)8-14(12)24-17(13)21/h4-5,8H,3,6-7,9H2,1-2H3,(H2,18,19)
• InChIKey: CRDGJRIPIASRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253560
• PubChem CID: 907563

CALCULATED PROPERTIES

• Acid pKa: 14.943213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0632718
• LogD (pH = 7.4): 1.0632718
• Log P: 1.0632718
• Molar Refractivity: 84.9428 cm^3
• Polarizability: 33.15122 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