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

• ChemBase编号: 335125
• 分子式: C22H20N2O2S
• 平均质量: 376.4714
• 单一同位素质量: 376.12454889
• SMILES: c12c(c3ncccc3)cccc2CC(O1)CNC(=O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C22H20N2O2S/c1-27-18-10-8-15(9-11-18)22(25)24-14-17-13-16-5-4-6-19(21(16)26-17)20-7-2-3-12-23-20/h2-12,17H,13-14H2,1H3,(H,24,25)
• InChIKey: AKIXHHDOGKDHPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.849831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2288117
• LogD (pH = 7.4): 4.234811
• Log P: 4.2348876
• 摩尔折射率: 108.9313 cm^3
• 极化性: 43.189598 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: 4.23
• LOG S: -6.15
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4