2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 512936
• 分子式: C13H18N2O3S2
• 平均质量: 314.42362
• 单一同位素质量: 314.07588445
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H18N2O3S2/c1-10-12(19-9-14-10)3-5-15(2)13(16)7-11-4-6-20(17,18)8-11/h4,6,9,11H,3,5,7-8H2,1-2H3
• InChIKey: DGMVKHHXABEZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.81143
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4382146
• LogD (pH = 7.4): -0.43789077
• Log P: -0.4378866
• 摩尔折射率: 79.3441 cm^3
• 极化性: 30.929228 Å^3
• 极化表面积: 67.34 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: 0
• Log P: -0.48
• LOG S: -2.39
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5