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

• ChemBase编号: 683038
• 分子式: C20H18F3NO2
• 平均质量: 361.3576296
• 单一同位素质量: 361.12896348
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18F3NO2/c21-20(22,23)17-7-2-1-5-15(17)16-6-3-4-13-10-14(26-18(13)16)11-24-19(25)12-8-9-12/h1-7,12,14H,8-11H2,(H,24,25)
• InChIKey: SCNZBCYEIOYYJK-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)cyclopropanecarboxamide
• IUPAC传统名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)cyclopropanecarboxamide
• 别名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.065537
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.241963
• LogD (pH = 7.4): 4.241963
• Log P: 4.241963
• 摩尔折射率: 91.4037 cm^3
• 极化性: 35.54569 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: 4.35
• LOG S: -5.78
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4