2-(2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetamido)acetic acid

• ChemBase ID: 193062
• Molecular Formular: C19H22N2O7
• Molecular Mass: 390.38718
• Monoisotopic Mass: 390.14270105
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: CC(C(=O)NCC(=O)NCC(=O)O)Oc1ccc2c(c1C)oc(=O)cc2CC
• InChI: InChI=1S/C19H22N2O7/c1-4-12-7-17(25)28-18-10(2)14(6-5-13(12)18)27-11(3)19(26)21-8-15(22)20-9-16(23)24/h5-7,11H,4,8-9H2,1-3H3,(H,20,22)(H,21,26)(H,23,24)
• InChIKey: IQMDYYCVZOKLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164248972
• PubChem CID: 3511384

CALCULATED PROPERTIES

• Acid pKa: 3.4673886
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.30375
• LogD (pH = 7.4): -2.6656265
• Log P: 0.7192541
• Molar Refractivity: 98.1215 cm^3
• Polarizability: 37.782223 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds