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

• ChemBase ID: 199004
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C20H25NO6/c1-4-5-6-16(19(23)24)21-18(22)10-9-15-12(2)14-8-7-13(26-3)11-17(14)27-20(15)25/h7-8,11,16H,4-6,9-10H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: YOLYINFGKPLKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254914
• PubChem CID: 3632674

CALCULATED PROPERTIES

• Acid pKa: 3.6495242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9170829
• LogD (pH = 7.4): -0.56044966
• Log P: 2.7646697
• Molar Refractivity: 98.5417 cm^3
• Polarizability: 38.40149 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds