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

• ChemBase编号: 642636
• 分子式: C18H18FNO4S
• 平均质量: 363.4032232
• 单一同位素质量: 363.09405728
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)COC)sc(cc1)C(=O)C
• Canonical SMILES: COCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C18H18FNO4S/c1-10(21)15-3-4-16(25-15)14-7-12(19)5-11-6-13(24-18(11)14)8-20-17(22)9-23-2/h3-5,7,13H,6,8-9H2,1-2H3,(H,20,22)
• InChIKey: NPMFMCRTJJLOBA-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-methoxyacetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.163903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0201337
• LogD (pH = 7.4): 2.020133
• Log P: 2.0201337
• 摩尔折射率: 91.7774 cm^3
• 极化性: 36.2913 Å^3
• 极化表面积: 64.63 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: 2.82
• LOG S: -4.24
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5