ethyl 2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetate

• ChemBase ID: 182428
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C17H19NO6/c1-4-22-16(20)9-18-17(21)11(3)23-12-5-6-13-10(2)7-15(19)24-14(13)8-12/h5-8,11H,4,9H2,1-3H3,(H,18,21)
• InChIKey: HBWJYJUHNFOQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetate
• IUPAC Traditional name: ethyl 2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]propanamido}acetate

Database IDs

• PubChem SID: 164238338
• PubChem CID: 3777385

CALCULATED PROPERTIES

• Acid pKa: 11.788861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3692491
• LogD (pH = 7.4): 1.3692336
• Log P: 1.3692492
• Molar Refractivity: 85.1935 cm^3
• Polarizability: 33.151375 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds