5-acetyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 629379
• 分子式: C22H20FN3O3S
• 平均质量: 425.4759032
• 单一同位素质量: 425.12094074
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)c1sc(cc1)C(=O)C)c1nc(cnc1C)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H20FN3O3S/c1-11-9-24-12(2)20(26-11)17-8-15(23)6-14-7-16(29-21(14)17)10-25-22(28)19-5-4-18(30-19)13(3)27/h4-6,8-9,16H,7,10H2,1-3H3,(H,25,28)
• InChIKey: GGOUVXAGTMQUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.252246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3973925
• LogD (pH = 7.4): 2.397408
• Log P: 2.3974087
• 摩尔折射率: 110.4917 cm^3
• 极化性: 43.030155 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: 3.22
• LOG S: -6.4
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5