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

• ChemBase编号: 428242
• 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)CC=C
• Canonical SMILES: C=CCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18F3NO2/c1-2-6-18(25)24-12-14-11-13-7-5-9-16(19(13)26-14)15-8-3-4-10-17(15)20(21,22)23/h2-5,7-10,14H,1,6,11-12H2,(H,24,25)
• InChIKey: FFWNKDRNNVBZOJ-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)but-3-enamide
• IUPAC传统名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)but-3-enamide
• 别名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-butenamide

理论计算性质

JChem

• 极化性: 36.01335 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
• Acid pKa: 14.109141
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.303283
• LogD (pH = 7.4): 4.303283
• Log P: 4.303283
• 摩尔折射率: 93.2765 cm^3

Provided by Chembridge

• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.71