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

• ChemBase编号: 844959
• 分子式: C20H20F3NO2
• 平均质量: 363.3735096
• 单一同位素质量: 363.14461355
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H20F3NO2/c1-12(2)19(25)24-11-14-10-13-6-5-8-16(18(13)26-14)15-7-3-4-9-17(15)20(21,22)23/h3-9,12,14H,10-11H2,1-2H3,(H,24,25)
• InChIKey: UNQDQIIPJWVKTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.705689
• LogD (pH = 7.4): 4.705689
• Log P: 4.705689
• 摩尔折射率: 93.2059 cm^3
• 极化性: 36.260612 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: 4.83
• LOG S: -5.56
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3