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

• ChemBase编号: 331308
• 分子式: C21H20FN3O2S
• 平均质量: 397.4658032
• 单一同位素质量: 397.12602612
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)Cc1cscc1)F
• Canonical SMILES: O=C(Cc1ccsc1)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C21H20FN3O2S/c1-12-9-23-13(2)20(25-12)16-3-4-18(22)17-8-15(27-21(16)17)10-24-19(26)7-14-5-6-28-11-14/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,24,26)
• InChIKey: BIEADKHMOTUARZ-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.548035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5550299
• LogD (pH = 7.4): 2.5550475
• Log P: 2.5550478
• 摩尔折射率: 104.5721 cm^3
• 极化性: 41.28494 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.92
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5