2-cyclopropyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

• ChemBase编号: 765396
• 分子式: C21H20F3NO2
• 平均质量: 375.3842096
• 单一同位素质量: 375.14461355
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)CC1CC1
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3NO2/c22-21(23,24)18-7-2-1-5-16(18)17-6-3-4-14-11-15(27-20(14)17)12-25-19(26)10-13-8-9-13/h1-7,13,15H,8-12H2,(H,25,26)
• InChIKey: BYAUGWKCERXUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• IUPAC传统名: 2-cyclopropyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• 别名: 2-cyclopropyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.183683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4305644
• LogD (pH = 7.4): 4.4305644
• Log P: 4.4305644
• 摩尔折射率: 95.9788 cm^3
• 极化性: 37.376724 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.23
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5