N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-4-oxopentanamide

• ChemBase编号: 836890
• 分子式: C21H22FNO4S
• 平均质量: 403.4670832
• 单一同位素质量: 403.12535741
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C(CC(=O)C)C)sc(cc1)C(=O)C
• Canonical SMILES: CC(=O)CC(C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C21H22FNO4S/c1-11(6-12(2)24)21(26)23-10-16-8-14-7-15(22)9-17(20(14)27-16)19-5-4-18(28-19)13(3)25/h4-5,7,9,11,16H,6,8,10H2,1-3H3,(H,23,26)
• InChIKey: DTSRQKZJTXVYNO-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-methyl-4-oxopentanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-4-oxopentanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-4-oxopentanamide

理论计算性质

JChem

• Acid pKa: 14.362796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8917296
• LogD (pH = 7.4): 2.8917296
• Log P: 2.8917298
• 摩尔折射率: 104.3429 cm^3
• 极化性: 41.17903 Å^3
• 极化表面积: 72.47 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: 3.37
• LOG S: -5.22
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 7