5-(2-ethoxypyridin-3-yl)-N-ethylthiophene-2-carboxamide

• ChemBase编号: 513878
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: c1(sc(C(=O)NCC)cc1)c1c(nccc1)OCC
• Canonical SMILES: CCNC(=O)c1ccc(s1)c1cccnc1OCC
• InChI: InChI=1S/C14H16N2O2S/c1-3-15-13(17)12-8-7-11(19-12)10-6-5-9-16-14(10)18-4-2/h5-9H,3-4H2,1-2H3,(H,15,17)
• InChIKey: SONYQTJZOOYMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxypyridin-3-yl)-N-ethylthiophene-2-carboxamide
• IUPAC传统名: 5-(2-ethoxypyridin-3-yl)-N-ethylthiophene-2-carboxamide
• 别名: 5-(2-ethoxypyridin-3-yl)-N-ethylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.237159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5367682
• LogD (pH = 7.4): 2.5371006
• Log P: 2.5371048
• 摩尔折射率: 75.9603 cm^3
• 极化性: 29.93685 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.55
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5