N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 769602
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: O1c2c(OCC1CCNC(=O)CSc1ccncc1)cccc2
• Canonical SMILES: O=C(CSc1ccncc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H18N2O3S/c20-17(12-23-14-6-8-18-9-7-14)19-10-5-13-11-21-15-3-1-2-4-16(15)22-13/h1-4,6-9,13H,5,10-12H2,(H,19,20)
• InChIKey: CGIKEUKOGYZGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.887562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2997966
• LogD (pH = 7.4): 1.4002644
• Log P: 1.4017535
• 摩尔折射率: 89.1931 cm^3
• 极化性: 34.95856 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.94
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6