N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 688140
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H22N2O4/c1-15-5-7-20(25-13-15)19-4-2-3-16-11-18(30-23(16)19)14-26-24(27)17-6-8-21-22(12-17)29-10-9-28-21/h2-8,12-13,18H,9-11,14H2,1H3,(H,26,27)
• InChIKey: PWSBCOLONLUWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6645355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6177227
• LogD (pH = 7.4): 3.6330256
• Log P: 3.6332245
• Molar Refractivity: 112.171 cm^3
• Polarizability: 44.34654 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.25
• LOG S: -6.05
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 4