3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase ID: 193688
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)N(C)C)c(c2)CC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)N(C)C)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C24H25NO6/c1-5-15-11-17-20(13-19(15)31-24(27)25(3)4)30-14(2)22(23(17)26)16-7-8-18-21(12-16)29-10-6-9-28-18/h7-8,11-13H,5-6,9-10H2,1-4H3
• InChIKey: FYHHQGSFUSEEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164249598
• PubChem CID: 1427307

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.791791
• LogD (pH = 7.4): 3.791791
• Log P: 3.791791
• Molar Refractivity: 116.6268 cm^3
• Polarizability: 44.28643 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds