N-(1,4-dioxan-2-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 368629
• 分子式: C11H16N2O3S2
• 平均质量: 288.38634
• 单一同位素质量: 288.06023438
• SMILES: c1(nc(cs1)C)SCC(=O)NCC1OCCOC1
• Canonical SMILES: Cc1csc(n1)SCC(=O)NCC1COCCO1
• InChI: InChI=1S/C11H16N2O3S2/c1-8-6-17-11(13-8)18-7-10(14)12-4-9-5-15-2-3-16-9/h6,9H,2-5,7H2,1H3,(H,12,14)
• InChIKey: OWIXRBAGALWYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.755517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45350987
• LogD (pH = 7.4): 0.45354936
• Log P: 0.4535499
• 摩尔折射率: 70.8294 cm^3
• 极化性: 27.799782 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.01
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5