N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 361567
• 分子式: C22H21FN4O2S
• 平均质量: 424.4911432
• 单一同位素质量: 424.13692515
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)CSc1ccncc1)c1nc(cnc1C)C
• Canonical SMILES: O=C(CSc1ccncc1)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C
• InChI: InChI=1S/C22H21FN4O2S/c1-13-10-25-14(2)21(27-13)19-9-16(23)7-15-8-17(29-22(15)19)11-26-20(28)12-30-18-3-5-24-6-4-18/h3-7,9-10,17H,8,11-12H2,1-2H3,(H,26,28)
• InChIKey: VOVYZXMQGUVVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.304712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6120784
• LogD (pH = 7.4): 1.7125623
• Log P: 1.7140517
• 摩尔折射率: 112.9929 cm^3
• 极化性: 44.778477 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: 2.87
• LOG S: -5.45
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6