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

• ChemBase ID: 214094
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCCN(C)C)OC(CC1)(C)C
• Canonical SMILES: CN(CCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C23H32N2O5/c1-14-15(2)22(27)29-21-16-8-9-23(3,4)30-17(16)12-18(20(14)21)28-13-19(26)24-10-7-11-25(5)6/h12H,7-11,13H2,1-6H3,(H,24,26)
• InChIKey: SYJCVRHCBPLGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270004
• PubChem CID: 4869434

CALCULATED PROPERTIES

• Acid pKa: 14.980206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0059601
• LogD (pH = 7.4): 0.425239
• Log P: 2.317892
• Molar Refractivity: 115.7697 cm^3
• Polarizability: 44.773434 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