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

• ChemBase编号: 528943
• 分子式: C19H20FNO3S
• 平均质量: 361.4304032
• 单一同位素质量: 361.11479273
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCC)sc(cc1)C(=O)C
• Canonical SMILES: CCCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H20FNO3S/c1-3-4-18(23)21-10-14-8-12-7-13(20)9-15(19(12)24-14)17-6-5-16(25-17)11(2)22/h5-7,9,14H,3-4,8,10H2,1-2H3,(H,21,23)
• InChIKey: XVKJJIQVZHCWOD-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}butanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.393307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3393598
• LogD (pH = 7.4): 3.3393598
• Log P: 3.3393598
• 摩尔折射率: 94.5519 cm^3
• 极化性: 37.404556 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: 3.84
• LOG S: -5.52
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4