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

• ChemBase编号: 503849
• 分子式: C22H20N2O2S
• 平均质量: 376.4714
• 单一同位素质量: 376.12454889
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)CSc1ccccc1
• Canonical SMILES: O=C(CSc1ccccc1)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C22H20N2O2S/c25-21(15-27-19-6-2-1-3-7-19)24-14-18-13-17-5-4-8-20(22(17)26-18)16-9-11-23-12-10-16/h1-12,18H,13-15H2,(H,24,25)
• InChIKey: NHUNSPNDKJUZQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.212324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3056777
• LogD (pH = 7.4): 3.3573925
• Log P: 3.358104
• 摩尔折射率: 108.2793 cm^3
• 极化性: 43.412415 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: 4.0
• LOG S: -5.59
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6