N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 732596
• 分子式: C12H16N2O3S2
• 平均质量: 300.39704
• 单一同位素质量: 300.06023438
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C12H16N2O3S2/c1-7(2)12-13-8(3)10(18-12)11(15)14-9-4-5-19(16,17)6-9/h4-5,7,9H,6H2,1-3H3,(H,14,15)
• InChIKey: ZPWLTCBMSDRXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.956504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43294275
• LogD (pH = 7.4): 0.43299896
• Log P: 0.4329998
• 摩尔折射率: 73.7203 cm^3
• 极化性: 28.838915 Å^3
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.96
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 3