2-(dimethyl-1,3-thiazol-5-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethylacetamide

• ChemBase编号: 406499
• 分子式: C13H20N2O3S2
• 平均质量: 316.4395
• 单一同位素质量: 316.09153451
• SMILES: S1(=O)(=O)CC(N(C(=O)Cc2sc(nc2C)C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C13H20N2O3S2/c1-4-15(11-5-6-20(17,18)8-11)13(16)7-12-9(2)14-10(3)19-12/h11H,4-8H2,1-3H3
• InChIKey: CFLLGFZYCCBSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylacetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylacetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5679179
• LogD (pH = 7.4): -0.56606144
• Log P: -0.5660377
• 摩尔折射率: 78.3055 cm^3
• 极化性: 31.100668 Å^3
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.59
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4