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

• ChemBase编号: 427856
• 分子式: C20H18FN3O2S2
• 平均质量: 415.5042232
• 单一同位素质量: 415.08244705
• SMILES: c12c(cc(cc1c1cnccc1)F)CC(O2)CNC(=O)CSc1nc(cs1)C
• Canonical SMILES: O=C(CSc1scc(n1)C)NCC1Cc2c(O1)c(cc(c2)F)c1cccnc1
• InChI: InChI=1S/C20H18FN3O2S2/c1-12-10-27-20(24-12)28-11-18(25)23-9-16-6-14-5-15(21)7-17(19(14)26-16)13-3-2-4-22-8-13/h2-5,7-8,10,16H,6,9,11H2,1H3,(H,23,25)
• InChIKey: SQTAEDDHOCUPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-{[5-fluoro-7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.225861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9336853
• LogD (pH = 7.4): 2.9746642
• Log P: 2.9752188
• 摩尔折射率: 107.7689 cm^3
• 极化性: 42.615147 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.27
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6