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

• ChemBase ID: 214059
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C22H30N2O5/c1-14-11-19(26)28-21-15-7-8-22(2,3)29-16(15)12-17(20(14)21)27-13-18(25)23-9-6-10-24(4)5/h11-12H,6-10,13H2,1-5H3,(H,23,25)
• InChIKey: VDVRRLCXWKBAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269969
• PubChem CID: 4869382

CALCULATED PROPERTIES

• Acid pKa: 14.936033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4015106
• LogD (pH = 7.4): 0.0296885
• Log P: 1.9223416
• Molar Refractivity: 111.4126 cm^3
• Polarizability: 42.935917 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds