6-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid

• ChemBase ID: 199377
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C20H25NO6/c1-13-15-8-7-14(26-2)12-17(15)27-20(25)16(13)9-10-18(22)21-11-5-3-4-6-19(23)24/h7-8,12H,3-6,9-11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: REUNPCIFPOYEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
• IUPAC Traditional name: 6-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164255287
• PubChem CID: 1755218

CALCULATED PROPERTIES

• Acid pKa: 4.4718714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1333774
• LogD (pH = 7.4): -0.6325362
• Log P: 2.199057
• Molar Refractivity: 98.9782 cm^3
• Polarizability: 38.40149 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds