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编号: 520899
• 分子式: C20H20N4O3S2
• 平均质量: 428.5278
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.545165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6753416
• LogD (pH = 7.4): 2.675383
• Log P: 2.6753836
• 摩尔折射率: 113.8205 cm^3
• 极化性: 44.598415 Å^3
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.72
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 6