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

• ChemBase编号: 595940
• 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)CC(C)C)sc(cc1)C(=O)C
• Canonical SMILES: CC(CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C20H22FNO3S/c1-11(2)6-19(24)22-10-15-8-13-7-14(21)9-16(20(13)25-15)18-5-4-17(26-18)12(3)23/h4-5,7,9,11,15H,6,8,10H2,1-3H3,(H,22,24)
• InChIKey: KDIQNKMNANXWFA-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-methylbutanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbutanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.440021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6263788
• LogD (pH = 7.4): 3.6263788
• Log P: 3.6263788
• 摩尔折射率: 99.1005 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -6.11
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5