2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3-methoxypropyl)acetamide

• ChemBase ID: 214038
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(CC)cc(=O)o2
• InChI: InChI=1S/C22H29NO6/c1-5-14-11-19(25)28-21-15-7-8-22(2,3)29-16(15)12-17(20(14)21)27-13-18(24)23-9-6-10-26-4/h11-12H,5-10,13H2,1-4H3,(H,23,24)
• InChIKey: KVGIXWJJYAQAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3-methoxypropyl)acetamide
• IUPAC Traditional name: 2-({4-ethyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3-methoxypropyl)acetamide

Database IDs

• PubChem SID: 164269948
• PubChem CID: 4869338

CALCULATED PROPERTIES

• Acid pKa: 14.848823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3012903
• LogD (pH = 7.4): 2.3012903
• Log P: 2.3012903
• Molar Refractivity: 109.038 cm^3
• Polarizability: 42.121105 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds