N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 347919
• Molecular Formular: C26H23NO5
• Molecular Mass: 429.46452
• Monoisotopic Mass: 429.15762284
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCC1Oc2c(cc(c3c(C(=O)C)cccc3)cc2)C1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C26H23NO5/c1-16(28)20-6-2-3-7-21(20)17-10-11-22-18(12-17)13-19(31-22)14-27-26(29)25-15-30-23-8-4-5-9-24(23)32-25/h2-12,19,25H,13-15H2,1H3,(H,27,29)
• InChIKey: YXDWZJKBKRQCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.733296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5416293
• LogD (pH = 7.4): 3.5416274
• Log P: 3.5416296
• Molar Refractivity: 118.6352 cm^3
• Polarizability: 47.43025 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.44
• LOG S: -5.37
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5