2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 244158
• Molecular Formular: C20H20ClNO4
• Molecular Mass: 373.8301
• Monoisotopic Mass: 373.10808581
• SMILES: N(c1cc2c(OCCO2)cc1)(Cc1c(OCC=C)cccc1)C(=O)CCl
• Canonical SMILES: C=CCOc1ccccc1CN(c1ccc2c(c1)OCCO2)C(=O)CCl
• InChI: InChI=1S/C20H20ClNO4/c1-2-9-24-17-6-4-3-5-15(17)14-22(20(23)13-21)16-7-8-18-19(12-16)26-11-10-25-18/h2-8,12H,1,9-11,13-14H2
• InChIKey: BTZNEGIMRJNWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• Synonyms: N-[2-(allyloxy)benzyl]-2-chloro-N-2,3-dihydro-1,4-benzodioxin-6-ylacetamide

Database IDs

• MDL Number: MFCD06379303
• PubChem SID: 164300068
• PubChem CID: 2449455

CALCULATED PROPERTIES

• Acid pKa: 16.757076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4235504
• LogD (pH = 7.4): 3.4235504
• Log P: 3.4235504
• Molar Refractivity: 99.986 cm^3
• Polarizability: 38.74119 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.101

Product Information

• Purity: 95%