N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-phenylacetamide

• ChemBase ID: 191546
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: O1C(C(NC(=O)Cc2ccccc2)C)COc2c1cccc2
• Canonical SMILES: O=C(NC(C1COc2c(O1)cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C18H19NO3/c1-13(19-18(20)11-14-7-3-2-4-8-14)17-12-21-15-9-5-6-10-16(15)22-17/h2-10,13,17H,11-12H2,1H3,(H,19,20)
• InChIKey: NCNRBMNPRQAHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-phenylacetamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-phenylacetamide

Database IDs

• PubChem SID: 164247456
• PubChem CID: 2877817

CALCULATED PROPERTIES

• Acid pKa: 15.230556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.818923
• LogD (pH = 7.4): 2.818923
• Log P: 2.818923
• Molar Refractivity: 83.2199 cm^3
• Polarizability: 32.802223 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds