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

• ChemBase编号: 315327
• 分子式: C21H18FN3O3S2
• 平均质量: 443.5143232
• 单一同位素质量: 443.07736167
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CSc2ncccn2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(CSc1ncccn1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H18FN3O3S2/c1-12(26)17-3-4-18(30-17)16-9-14(22)7-13-8-15(28-20(13)16)10-25-19(27)11-29-21-23-5-2-6-24-21/h2-7,9,15H,8,10-11H2,1H3,(H,25,27)
• InChIKey: GLDBFVACLKRDLY-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}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.932414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9409244
• LogD (pH = 7.4): 2.940988
• Log P: 2.940989
• 摩尔折射率: 114.3397 cm^3
• 极化性: 44.629498 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.26
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 7