4-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase ID: 206630
• Molecular Formular: C18H21NO7
• Molecular Mass: 363.36184
• Monoisotopic Mass: 363.13180202
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)NCCCC(=O)O
• InChI: InChI=1S/C18H21NO7/c1-10-11-7-14(24-2)15(25-3)9-13(11)26-18(23)12(10)8-16(20)19-6-4-5-17(21)22/h7,9H,4-6,8H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: XSHOHYUGVNHCNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164262540
• PubChem CID: 1776179

CALCULATED PROPERTIES

• Acid pKa: 3.836236
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.95952797
• LogD (pH = 7.4): -2.537687
• Log P: 0.7076798
• Molar Refractivity: 91.6384 cm^3
• Polarizability: 35.46001 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds