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

• ChemBase编号: 372370
• 分子式: C23H20FNO4S
• 平均质量: 425.4726032
• 单一同位素质量: 425.10970735
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)COc2ccccc2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(COc1ccccc1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H20FNO4S/c1-14(26)20-7-8-21(30-20)19-11-16(24)9-15-10-18(29-23(15)19)12-25-22(27)13-28-17-5-3-2-4-6-17/h2-9,11,18H,10,12-13H2,1H3,(H,25,27)
• InChIKey: HLIJGYJXTSWQDO-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-phenoxyacetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenoxyacetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.21095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7111588
• LogD (pH = 7.4): 3.7111583
• Log P: 3.7111588
• 摩尔折射率: 111.2861 cm^3
• 极化性: 43.99075 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -5.97
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7