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

• ChemBase ID: 700528
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCC1Oc2c(cc(c3nnc(cc3)OC)cc2)C1
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C23H21N3O5/c1-28-22-9-7-17(25-26-22)14-6-8-18-15(10-14)11-16(30-18)12-24-23(27)21-13-29-19-4-2-3-5-20(19)31-21/h2-10,16,21H,11-13H2,1H3,(H,24,27)
• InChIKey: BPIWQGNDLKGFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693651
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6091638
• LogD (pH = 7.4): 2.6091738
• Log P: 2.6091762
• Molar Refractivity: 112.3435 cm^3
• Polarizability: 44.440388 Å^3
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.1
• LOG S: -4.88
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 4