2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 2-acetamido-3-phenylpropanoate

• ChemBase ID: 191100
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: C(=O)(C(NC(=O)C)Cc1ccccc1)OCC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)NC(C(=O)OCC(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C21H21NO6/c1-14(23)22-17(11-15-5-3-2-4-6-15)21(25)28-13-18(24)16-7-8-19-20(12-16)27-10-9-26-19/h2-8,12,17H,9-11,13H2,1H3,(H,22,23)
• InChIKey: IWDMRPFUNOLQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 2-acetamido-3-phenylpropanoate
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 2-acetamido-3-phenylpropanoate

Database IDs

• PubChem SID: 164247010
• PubChem CID: 3589904

CALCULATED PROPERTIES

• Acid pKa: 11.78013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7877103
• LogD (pH = 7.4): 1.7876946
• Log P: 1.7877105
• Molar Refractivity: 100.1883 cm^3
• Polarizability: 39.183132 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds