4-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase ID: 202035
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-10-12-6-5-11(23-2)8-14(12)24-17(22)13(10)9-15(19)18-7-3-4-16(20)21/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: ZDPJOFFIXHZOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164257945
• PubChem CID: 1762888

CALCULATED PROPERTIES

• Acid pKa: 3.8492844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7892623
• LogD (pH = 7.4): -2.3737037
• Log P: 0.865351
• Molar Refractivity: 85.1752 cm^3
• Polarizability: 32.9091 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds