2-chloro-N-{[(1,1-dioxo-1λ6-thiolan-3-yl)carbamoyl]methyl}-N-ethylacetamide

• ChemBase编号: 251503
• 分子式: C10H17ClN2O4S
• 平均质量: 296.77098
• 单一同位素质量: 296.05975571
• SMILES: S1(=O)(=O)CC(NC(=O)CN(C(=O)CCl)CC)CC1
• Canonical SMILES: CCN(C(=O)CCl)CC(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H17ClN2O4S/c1-2-13(10(15)5-11)6-9(14)12-8-3-4-18(16,17)7-8/h8H,2-7H2,1H3,(H,12,14)
• InChIKey: LRQJYPWDRMIEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]methyl}-N-ethylacetamide
• IUPAC传统名: 2-chloro-N-{[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]methyl}-N-ethylacetamide
• 别名: 2-chloro-N-{2-[(1,1-dioxidotetrahydrothien-3-yl)amino]-2-oxoethyl}-N-ethylacetamide

登记号

• MDL号: MFCD07838299
• PubChem SID: 164307413
• PubChem CID: 16226880

理论计算性质

• Acid pKa: 14.210838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.013984
• LogD (pH = 7.4): -2.0139842
• Log P: -2.013984
• 摩尔折射率: 67.1156 cm^3
• 极化性: 27.053576 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.037

产品相关信息

• 纯度: 95%