N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide

• ChemBase ID: 198374
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)Nc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H21NO6/c1-13-9-19(22-15-3-2-4-16(15)23(26)30-20(22)10-13)29-12-21(25)24-14-5-6-17-18(11-14)28-8-7-27-17/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,24,25)
• InChIKey: MQULXHUFCCJYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamide

Database IDs

• PubChem SID: 164254284
• PubChem CID: 1802191

CALCULATED PROPERTIES

• Acid pKa: 12.604915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2403152
• LogD (pH = 7.4): 3.2403126
• Log P: 3.2403154
• Molar Refractivity: 109.8102 cm^3
• Polarizability: 41.750187 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds