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

• ChemBase ID: 825922
• Molecular Formular: C23H23N3O3S
• Molecular Mass: 421.51202
• Monoisotopic Mass: 421.14601261
• SMILES: c1(scc2c1CCCC2)C(=O)NCC1Oc2c(cc(c3nnc(cc3)OC)cc2)C1
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C23H23N3O3S/c1-28-21-9-7-19(25-26-21)14-6-8-20-16(10-14)11-17(29-20)12-24-23(27)22-18-5-3-2-4-15(18)13-30-22/h6-10,13,17H,2-5,11-12H2,1H3,(H,24,27)
• InChIKey: GDPDILFRGQQHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• Synonyms: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.862693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.42881
• LogD (pH = 7.4): 4.4288225
• Log P: 4.4288225
• Molar Refractivity: 117.1845 cm^3
• Polarizability: 45.04834 Å^3
• Polar Surface Area: 73.34 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: 4.36
• LOG S: -7.07
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4