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

• ChemBase编号: 550442
• 分子式: C20H22FNO3S
• 平均质量: 375.4569832
• 单一同位素质量: 375.13044279
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C(C)(C)C)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C20H22FNO3S/c1-11(23)16-5-6-17(26-16)15-9-13(21)7-12-8-14(25-18(12)15)10-22-19(24)20(2,3)4/h5-7,9,14H,8,10H2,1-4H3,(H,22,24)
• InChIKey: IPMQYTACUOZYJQ-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-dimethylpropanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.374625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9937913
• LogD (pH = 7.4): 3.9937916
• Log P: 3.9937916
• 摩尔折射率: 99.0264 cm^3
• 极化性: 39.2412 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: 4.02
• LOG S: -5.36
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5