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

• ChemBase编号: 580418
• 分子式: C21H20FN3O3S
• 平均质量: 413.4652032
• 单一同位素质量: 413.12094074
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)Cn2nc(cc2)C)sc(cc1)C(=O)C
• Canonical SMILES: O=C(Cn1ccc(n1)C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H20FN3O3S/c1-12-5-6-25(24-12)11-20(27)23-10-16-8-14-7-15(22)9-17(21(14)28-16)19-4-3-18(29-19)13(2)26/h3-7,9,16H,8,10-11H2,1-2H3,(H,23,27)
• InChIKey: SCJAIKXOEGYYGC-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-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.016554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4271743
• LogD (pH = 7.4): 2.428049
• Log P: 2.4280603
• 摩尔折射率: 118.3178 cm^3
• 极化性: 41.90592 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -6.24
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6