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

• ChemBase编号: 585872
• 分子式: C21H24FNO3S
• 平均质量: 389.4835632
• 单一同位素质量: 389.14609285
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CC(CC)C)sc(cc1)C(=O)C
• Canonical SMILES: CCC(CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C21H24FNO3S/c1-4-12(2)7-20(25)23-11-16-9-14-8-15(22)10-17(21(14)26-16)19-6-5-18(27-19)13(3)24/h5-6,8,10,12,16H,4,7,9,11H2,1-3H3,(H,23,25)
• InChIKey: CMIYGWSJAQRXHW-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}-3-methylpentanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylpentanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylpentanamide

理论计算性质

JChem

• Acid pKa: 14.48384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.070947
• LogD (pH = 7.4): 4.0709476
• Log P: 4.0709476
• 摩尔折射率: 103.7015 cm^3
• 极化性: 41.07865 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.38
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6