2-(methylsulfanyl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 648159
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: c12c(c3nccnc3)cccc2CC(O1)CNC(=O)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)NCC1Cc2c(O1)c(ccc2)c1nccnc1
• InChI: InChI=1S/C20H18N4O2S/c1-27-20-16(6-3-7-23-20)19(25)24-11-14-10-13-4-2-5-15(18(13)26-14)17-12-21-8-9-22-17/h2-9,12,14H,10-11H2,1H3,(H,24,25)
• InChIKey: NFSLIFUBWRSUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-3-carboxamide
• 别名: 2-(methylthio)-N-{[7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.404744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3937142
• LogD (pH = 7.4): 2.3939965
• Log P: 2.3940005
• 摩尔折射率: 104.931 cm^3
• 极化性: 41.39473 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.25
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4