N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylpyrazine-2-carboxamide

• ChemBase编号: 411662
• 分子式: C21H18FN3O3S
• 平均质量: 411.4493232
• 单一同位素质量: 411.10529067
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)c2ncc(nc2)C)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H18FN3O3S/c1-11-8-24-17(10-23-11)21(27)25-9-15-6-13-5-14(22)7-16(20(13)28-15)19-4-3-18(29-19)12(2)26/h3-5,7-8,10,15H,6,9H2,1-2H3,(H,25,27)
• InChIKey: RQZIJDFAZJFQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylpyrazine-2-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.805231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1303039
• LogD (pH = 7.4): 2.130305
• Log P: 2.1303053
• 摩尔折射率: 105.9002 cm^3
• 极化性: 41.26688 Å^3
• 极化表面积: 81.18 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: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -6.46
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5