N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 636769
• 分子式: C23H22N2O2S2
• 平均质量: 422.56298
• 单一同位素质量: 422.11226995
• SMILES: c12c(OC(C2)CNC(=O)CSc2ccncc2)ccc(c1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)CSc1ccncc1
• InChI: InChI=1S/C23H22N2O2S2/c1-28-20-5-2-16(3-6-20)17-4-7-22-18(12-17)13-19(27-22)14-25-23(26)15-29-21-8-10-24-11-9-21/h2-12,19H,13-15H2,1H3,(H,25,26)
• InChIKey: GSCZUSOPAQTORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.035807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8843641
• LogD (pH = 7.4): 3.9848318
• Log P: 3.986321
• 摩尔折射率: 121.0382 cm^3
• 极化性: 48.282993 Å^3
• 极化表面积: 51.22 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: 4.65
• LOG S: -6.11
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6