N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 334035
• 分子式: C17H17ClN2O2S
• 平均质量: 348.84708
• 单一同位素质量: 348.06992647
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)CSC
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C17H17ClN2O2S/c1-23-10-16(21)20-9-14-7-12-6-13(18)8-15(17(12)22-14)11-2-4-19-5-3-11/h2-6,8,14H,7,9-10H2,1H3,(H,20,21)
• InChIKey: WWGDECHYZMTZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.505496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.539153
• LogD (pH = 7.4): 2.5836594
• Log P: 2.5842652
• 摩尔折射率: 93.1589 cm^3
• 极化性: 37.49869 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.12
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4