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

• ChemBase编号: 527662
• 分子式: C24H20FNO4S
• 平均质量: 437.4833032
• 单一同位素质量: 437.10970735
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2Oc3c(C2)cccc3)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C24H20FNO4S/c1-13(27)21-6-7-22(31-21)18-11-16(25)8-15-9-17(29-23(15)18)12-26-24(28)20-10-14-4-2-3-5-19(14)30-20/h2-8,11,17,20H,9-10,12H2,1H3,(H,26,28)
• InChIKey: IBENAUYBJHBGBU-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}-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.011957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9630036
• LogD (pH = 7.4): 3.9630027
• Log P: 3.9630036
• 摩尔折射率: 114.341 cm^3
• 极化性: 45.10278 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.52
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5