2-(2-methyl-1,3-thiazol-4-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

• ChemBase编号: 593618
• 分子式: C22H19F3N2O2S
• 平均质量: 432.4586696
• 单一同位素质量: 432.11193352
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H19F3N2O2S/c1-13-27-15(12-30-13)10-20(28)26-11-16-9-14-5-4-7-18(21(14)29-16)17-6-2-3-8-19(17)22(23,24)25/h2-8,12,16H,9-11H2,1H3,(H,26,28)
• InChIKey: ZHVZIHYSQSXTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.831639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.462857
• LogD (pH = 7.4): 4.464197
• Log P: 4.4642143
• 摩尔折射率: 108.0035 cm^3
• 极化性: 41.760326 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.56
• LOG S: -7.01
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5