N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 482267
• 分子式: C22H16ClF3N2O2
• 平均质量: 432.8228496
• 单一同位素质量: 432.0852401
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H16ClF3N2O2/c23-15-9-14-10-16(30-20(14)18(11-15)13-5-7-27-8-6-13)12-28-21(29)17-3-1-2-4-19(17)22(24,25)26/h1-9,11,16H,10,12H2,(H,28,29)
• InChIKey: IHNSPWXVZZGUHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.138623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6576014
• LogD (pH = 7.4): 4.702108
• Log P: 4.7027135
• 摩尔折射率: 107.3229 cm^3
• 极化性: 41.140774 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: 4.22
• LOG S: -7.45
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4