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

• ChemBase编号: 523278
• 分子式: C22H24FNO3S
• 平均质量: 401.4942632
• 单一同位素质量: 401.14609285
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CC2CCCC2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(CC1CCCC1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H24FNO3S/c1-13(25)19-6-7-20(28-19)18-11-16(23)9-15-10-17(27-22(15)18)12-24-21(26)8-14-4-2-3-5-14/h6-7,9,11,14,17H,2-5,8,10,12H2,1H3,(H,24,26)
• InChIKey: OBYSTOHWQMHRTC-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-cyclopentylacetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopentylacetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 14.472852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.05179
• LogD (pH = 7.4): 4.05179
• Log P: 4.05179
• 摩尔折射率: 106.5003 cm^3
• 极化性: 42.193592 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: 4.87
• LOG S: -6.73
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6