4-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid

• ChemBase ID: 201381
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-10-12-5-7-14(20)11(2)17(12)25-18(24)13(10)6-8-15(21)19-9-3-4-16(22)23/h5,7,20H,3-4,6,8-9H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: JZRLVDROILCJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid
• IUPAC Traditional name: 4-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]butanoic acid

Database IDs

• PubChem SID: 164257291
• PubChem CID: 5909942

CALCULATED PROPERTIES

• Acid pKa: 4.3812447
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5277618
• LogD (pH = 7.4): -1.2854759
• Log P: 1.6774471
• Molar Refractivity: 90.3351 cm^3
• Polarizability: 34.59816 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds