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

• ChemBase编号: 528666
• 分子式: C23H20FNO3S
• 平均质量: 409.4732032
• 单一同位素质量: 409.11479273
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)Cc2ccccc2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(Cc1ccccc1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H20FNO3S/c1-14(26)20-7-8-21(29-20)19-12-17(24)10-16-11-18(28-23(16)19)13-25-22(27)9-15-5-3-2-4-6-15/h2-8,10,12,18H,9,11,13H2,1H3,(H,25,27)
• InChIKey: HSRVFURKFAEJAL-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-phenylacetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenylacetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.391928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.028595
• LogD (pH = 7.4): 4.028595
• Log P: 4.028595
• 摩尔折射率: 110.0459 cm^3
• 极化性: 43.29703 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: 4.5
• LOG S: -6.65
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6