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

• ChemBase编号: 369338
• 分子式: C24H22FNO3S
• 平均质量: 423.4997832
• 单一同位素质量: 423.13044279
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)Cc2c(C)cccc2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(Cc1ccccc1C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H22FNO3S/c1-14-5-3-4-6-16(14)11-23(28)26-13-19-10-17-9-18(25)12-20(24(17)29-19)22-8-7-21(30-22)15(2)27/h3-9,12,19H,10-11,13H2,1-2H3,(H,26,28)
• InChIKey: XGHALJNOSIPFIX-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-(2-methylphenyl)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methylphenyl)acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.44476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5420165
• LogD (pH = 7.4): 4.5420165
• Log P: 4.5420165
• 摩尔折射率: 115.0871 cm^3
• 极化性: 45.060246 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -7.06
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6