N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 396680
• Molecular Formular: C24H23N5O3S
• Molecular Mass: 461.53612
• Monoisotopic Mass: 461.15216062
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)NCC1Oc2c(c3nnc(cc3)OC)cccc2C1
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C24H23N5O3S/c1-14-6-7-19-20(10-14)27-24(26-19)33-13-21(30)25-12-16-11-15-4-3-5-17(23(15)32-16)18-8-9-22(31-2)29-28-18/h3-10,16H,11-13H2,1-2H3,(H,25,30)(H,26,27)
• InChIKey: UZAAWNMIPFPTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.663283
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.633531
• LogD (pH = 7.4): 3.684003
• Log P: 3.6849
• Molar Refractivity: 127.9723 cm^3
• Polarizability: 51.125755 Å^3
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.06
• LOG S: -6.56
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 6