N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(2-hydroxyethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 621003
• 分子式: C17H23NO5S
• 平均质量: 353.43322
• 单一同位素质量: 353.12969384
• SMILES: S1(=O)(=O)CC(N(C(=O)c2c(OCC(=C)C)cccc2)CCO)CC1
• Canonical SMILES: OCCN(C(=O)c1ccccc1OCC(=C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H23NO5S/c1-13(2)11-23-16-6-4-3-5-15(16)17(20)18(8-9-19)14-7-10-24(21,22)12-14/h3-6,14,19H,1,7-12H2,2H3
• InChIKey: JXZUQUDUGJZGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-hydroxyethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-hydroxyethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-hydroxyethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.572981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1781596
• LogD (pH = 7.4): 0.17815967
• Log P: 0.17815967
• 摩尔折射率: 91.681 cm^3
• 极化性: 36.123455 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.43
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7