N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide

• ChemBase编号: 330726
• 分子式: C22H17F3N2O2
• 平均质量: 398.3777896
• 单一同位素质量: 398.12421245
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)Cc1c(cc(cc1F)F)F
• Canonical SMILES: O=C(Cc1c(F)cc(cc1F)F)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C22H17F3N2O2/c23-15-9-19(24)18(20(25)10-15)11-21(28)27-12-16-8-14-2-1-3-17(22(14)29-16)13-4-6-26-7-5-13/h1-7,9-10,16H,8,11-12H2,(H,27,28)
• InChIKey: NEKQQKGQAMBLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
• IUPAC传统名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
• 别名: N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.780018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5766652
• LogD (pH = 7.4): 3.6283786
• Log P: 3.6290915
• 摩尔折射率: 101.245 cm^3
• 极化性: 39.33798 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.34
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5