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

• ChemBase编号: 579526
• 分子式: C19H18F3NO3S
• 平均质量: 397.4113296
• 单一同位素质量: 397.0959491
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)CSC)cc2)ccc1)(F)(F)F
• Canonical SMILES: CSCC(=O)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H18F3NO3S/c1-27-11-18(24)23-10-16-9-14-7-13(5-6-17(14)25-16)12-3-2-4-15(8-12)26-19(20,21)22/h2-8,16H,9-11H2,1H3,(H,23,24)
• InChIKey: BQAAPMPVKFXJNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.162163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6290045
• LogD (pH = 7.4): 4.6290045
• Log P: 4.6290045
• 摩尔折射率: 93.5813 cm^3
• 极化性: 38.22674 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.89
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5