N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide

• ChemBase编号: 781184
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H18N2O4S/c1-3-12-13(5-4-10(2)15-12)20-8-14(17)16-11-6-7-21(18,19)9-11/h4-7,11H,3,8-9H2,1-2H3,(H,16,17)
• InChIKey: STEUDUSLIWDGCJ-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)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.52792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0628213
• LogD (pH = 7.4): -0.46523863
• Log P: -0.44785655
• 摩尔折射率: 77.4388 cm^3
• 极化性: 31.002024 Å^3
• 极化表面积: 85.36 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.98
• 极化表面积: 85.36 Å^2
• 可自由旋转的化学键: 5