7-fluoro-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 863551
• 分子式: C21H17FN2O2S
• 平均质量: 380.4352832
• 单一同位素质量: 380.09947701
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H17FN2O2S/c1-13-15-8-5-9-16(22)20(15)26-19(13)21(25)23-11-10-18-24-17(12-27-18)14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,23,25)
• InChIKey: ALZJYJZEIYQCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.162945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5092945
• LogD (pH = 7.4): 4.5093303
• Log P: 4.5093307
• 摩尔折射率: 102.6209 cm^3
• 极化性: 40.961517 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.1
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5