N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(3,4-dimethoxyphenyl)acetamide

• ChemBase ID: 191789
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: O1c2c(OCC1CNC(=O)Cc1cc(c(cc1)OC)OC)cccc2
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H21NO5/c1-22-15-8-7-13(9-18(15)23-2)10-19(21)20-11-14-12-24-16-5-3-4-6-17(16)25-14/h3-9,14H,10-12H2,1-2H3,(H,20,21)
• InChIKey: WZWNFJFHJBTUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(3,4-dimethoxyphenyl)acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(3,4-dimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164247699
• PubChem CID: 2738558

CALCULATED PROPERTIES

• Acid pKa: 14.983347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0870054
• LogD (pH = 7.4): 2.0870054
• Log P: 2.0870054
• Molar Refractivity: 91.7275 cm^3
• Polarizability: 36.013878 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds