N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-fluorophenyl)-4-oxobutanamide

• ChemBase编号: 325586
• 分子式: C24H20F2N2O3
• 平均质量: 422.4240064
• 单一同位素质量: 422.14419895
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CCC(=O)c1ccc(cc1)F)F
• Canonical SMILES: O=C(CCC(=O)c1ccc(cc1)F)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1
• InChI: InChI=1S/C24H20F2N2O3/c25-17-6-4-15(5-7-17)22(29)8-9-23(30)28-14-19-12-16-11-18(26)13-20(24(16)31-19)21-3-1-2-10-27-21/h1-7,10-11,13,19H,8-9,12,14H2,(H,28,30)
• InChIKey: WROVXSGHXNUTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-fluorophenyl)-4-oxobutanamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-fluorophenyl)-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.06566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6125762
• LogD (pH = 7.4): 3.6169457
• Log P: 3.6170018
• 摩尔折射率: 110.6451 cm^3
• 极化性: 43.39412 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.99
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7