N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 520899
• Molecular Formular: C20H20N4O3S2
• Molecular Mass: 428.5278
• Monoisotopic Mass: 428.09768252
• SMILES: c12c(c3nnc(cc3)OC)cccc2CC(O1)CNC(=O)CSc1nc(cs1)C
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)CSc1scc(n1)C
• InChI: InChI=1S/C20H20N4O3S2/c1-12-10-28-20(22-12)29-11-17(25)21-9-14-8-13-4-3-5-15(19(13)27-14)16-6-7-18(26-2)24-23-16/h3-7,10,14H,8-9,11H2,1-2H3,(H,21,25)
• InChIKey: FQJPNWAOQOLPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545165
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6753416
• LogD (pH = 7.4): 2.675383
• Log P: 2.6753836
• Molar Refractivity: 113.8205 cm^3
• Polarizability: 44.598415 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.0
• LOG S: -5.72
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 6