N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 830888
• 分子式: C12H14N2O3S
• 平均质量: 266.31616
• 单一同位素质量: 266.07251332
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(c(nc2)C)C)C=C1
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H14N2O3S/c1-8-5-10(6-13-9(8)2)12(15)14-11-3-4-18(16,17)7-11/h3-6,11H,7H2,1-2H3,(H,14,15)
• InChIKey: GPSSQDKSCKKVTH-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)-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5,6-dimethylpyridine-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.295209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5058184
• LogD (pH = 7.4): -0.43013334
• Log P: -0.42907032
• 摩尔折射率: 67.97 cm^3
• 极化性: 26.417141 Å^3
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.56
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 2