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

• ChemBase ID: 193788
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N(C)C)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)N(C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21NO6/c1-4-13-9-15-19(11-18(13)29-22(25)23(2)3)28-12-16(21(15)24)14-5-6-17-20(10-14)27-8-7-26-17/h5-6,9-12H,4,7-8H2,1-3H3
• InChIKey: WIUODEBYZZSNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249698
• PubChem CID: 1414383

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5297585
• LogD (pH = 7.4): 3.5297585
• Log P: 3.5297585
• Molar Refractivity: 105.9423 cm^3
• Polarizability: 40.61475 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