N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 344004
• 分子式: C22H21FN4O2S
• 平均质量: 424.4911432
• 单一同位素质量: 424.13692515
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)CSc1ncccc1)F
• Canonical SMILES: O=C(CSc1ccccn1)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C22H21FN4O2S/c1-13-10-25-14(2)21(27-13)16-6-7-18(23)17-9-15(29-22(16)17)11-26-19(28)12-30-20-5-3-4-8-24-20/h3-8,10,15H,9,11-12H2,1-2H3,(H,26,28)
• InChIKey: KLSCEXJENMTGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.29876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3056433
• LogD (pH = 7.4): 2.3084729
• Log P: 2.308509
• 摩尔折射率: 113.3064 cm^3
• 极化性: 44.791252 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.05
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6