N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyacetamide

• ChemBase ID: 721284
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c12cc(c3cc(NC(=O)COC)ccc3)ccc1OCCO2
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H17NO4/c1-20-11-17(19)18-14-4-2-3-12(9-14)13-5-6-15-16(10-13)22-8-7-21-15/h2-6,9-10H,7-8,11H2,1H3,(H,18,19)
• InChIKey: GHBTVEDOGNWUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyacetamide
• Synonyms: N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.887391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1971924
• LogD (pH = 7.4): 2.1971912
• Log P: 2.1971924
• Molar Refractivity: 83.468 cm^3
• Polarizability: 32.98753 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.18
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4