3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl N,N-diethylcarbamate

• ChemBase ID: 198453
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N(CC)CC)cc2)c1c(OC)cccc1
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccccc1OC)CC
• InChI: InChI=1S/C21H21NO5/c1-4-22(5-2)21(24)27-14-10-11-16-19(12-14)26-13-17(20(16)23)15-8-6-7-9-18(15)25-3/h6-13H,4-5H2,1-3H3
• InChIKey: AIUVNUBHXOXZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl N,N-diethylcarbamate
• IUPAC Traditional name: 3-(2-methoxyphenyl)-4-oxochromen-7-yl N,N-diethylcarbamate

Database IDs

• PubChem SID: 164254363
• PubChem CID: 1034283

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6145806
• LogD (pH = 7.4): 3.6145806
• Log P: 3.6145806
• Molar Refractivity: 101.3031 cm^3
• Polarizability: 38.879704 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds