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

• ChemBase ID: 201193
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-11-13-6-8-15(25-3)12(2)18(13)26-19(24)14(11)7-9-16(21)20-10-4-5-17(22)23/h6,8H,4-5,7,9-10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: NWYUWPDBAUVJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257103
• PubChem CID: 1759259

CALCULATED PROPERTIES

• Acid pKa: 4.381307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6744741
• LogD (pH = 7.4): -1.0790087
• Log P: 1.8233411
• Molar Refractivity: 94.8174 cm^3
• Polarizability: 36.497303 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