3-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 192821
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NCCC(=O)O)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C19H23NO6/c1-4-5-13-10-17(23)26-15-9-11(2)8-14(18(13)15)25-12(3)19(24)20-7-6-16(21)22/h8-10,12H,4-7H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: KCPXILCTWDXPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164248731
• PubChem CID: 3713875

CALCULATED PROPERTIES

• Acid pKa: 3.743363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74920803
• LogD (pH = 7.4): -0.78136116
• Log P: 2.5061188
• Molar Refractivity: 94.6184 cm^3
• Polarizability: 36.49682 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds