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

• ChemBase编号: 696939
• 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)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3NO2/c22-21(23,24)18-10-2-1-8-16(18)17-9-4-7-14-11-15(27-19(14)17)12-25-20(26)13-5-3-6-13/h1-2,4,7-10,13,15H,3,5-6,11-12H2,(H,25,26)
• InChIKey: BXNRSYNQKVTMIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.132747
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6865315
• LogD (pH = 7.4): 4.6865315
• Log P: 4.6865315
• 摩尔折射率: 96.0047 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.08
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4