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

• ChemBase编号: 841880
• 分子式: C22H20F3N3O2
• 平均质量: 415.4083096
• 单一同位素质量: 415.15076156
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)Cn1nc(cc1)C
• Canonical SMILES: O=C(Cn1ccc(n1)C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H20F3N3O2/c1-14-9-10-28(27-14)13-20(29)26-12-16-11-15-5-4-7-18(21(15)30-16)17-6-2-3-8-19(17)22(23,24)25/h2-10,16H,11-13H2,1H3,(H,26,29)
• InChIKey: NHXSTXFWYYWAPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.717251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.695086
• LogD (pH = 7.4): 3.6959605
• Log P: 3.6959717
• 摩尔折射率: 116.9983 cm^3
• 极化性: 40.769302 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -6.66
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5