N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

• ChemBase编号: 545780
• 分子式: C22H15F4NO3S
• 平均质量: 449.4180128
• 单一同位素质量: 449.07087723
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)c2c(c(ccc2F)F)F)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C22H15F4NO3S/c1-10(28)17-4-5-18(31-17)14-8-12(23)6-11-7-13(30-21(11)14)9-27-22(29)19-15(24)2-3-16(25)20(19)26/h2-6,8,13H,7,9H2,1H3,(H,27,29)
• InChIKey: SNFSRULVLNZXTJ-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}-2,3,6-trifluorobenzamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.148909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4765344
• LogD (pH = 7.4): 4.4764667
• Log P: 4.4765353
• 摩尔折射率: 106.6437 cm^3
• 极化性: 40.466625 Å^3
• 极化表面积: 55.4 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: 4.35
• LOG S: -7.39
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5