2-(pyrimidin-2-ylsulfanyl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

• ChemBase编号: 546207
• 分子式: C22H18F3N3O3S
• 平均质量: 461.4568296
• 单一同位素质量: 461.10209711
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)CSc3ncccn3)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CSc1ncccn1)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C22H18F3N3O3S/c23-22(24,25)31-17-4-1-3-14(10-17)15-5-6-19-16(9-15)11-18(30-19)12-28-20(29)13-32-21-26-7-2-8-27-21/h1-10,18H,11-13H2,(H,28,29)
• InChIKey: FRNKXHCNHZMFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrimidin-2-ylsulfanyl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• IUPAC传统名: 2-(pyrimidin-2-ylsulfanyl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• 别名: 2-(2-pyrimidinylthio)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.678863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7620993
• LogD (pH = 7.4): 4.7621627
• Log P: 4.7621636
• 摩尔折射率: 110.1168 cm^3
• 极化性: 44.221725 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.67
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7