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

• ChemBase编号: 772234
• 分子式: C14H12N2O3S2
• 平均质量: 320.38668
• 单一同位素质量: 320.02893425
• SMILES: S1(=O)(=O)CC(NC(=O)c2nc(cs2)c2ccccc2)C=C1
• Canonical SMILES: O=C(c1scc(n1)c1ccccc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H12N2O3S2/c17-13(15-11-6-7-21(18,19)9-11)14-16-12(8-20-14)10-4-2-1-3-5-10/h1-8,11H,9H2,(H,15,17)
• InChIKey: YLFPEJUBLAFWEN-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-phenyl-1,3-thiazole-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-phenyl-1,3-thiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.675081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2132238
• LogD (pH = 7.4): 1.2132219
• Log P: 1.2132239
• 摩尔折射率: 79.944 cm^3
• 极化性: 32.495308 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: 1.16
• LOG S: -2.53
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 3