2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 369799
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: n1c(c(OCC(=O)NCc2nccs2)ccc1C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NCc1nccs1
• InChI: InChI=1S/C14H17N3O2S/c1-3-11-12(5-4-10(2)17-11)19-9-13(18)16-8-14-15-6-7-20-14/h4-7H,3,8-9H2,1-2H3,(H,16,18)
• InChIKey: HUWGDLTUZTVBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.29233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29716635
• LogD (pH = 7.4): 0.8949407
• Log P: 0.9123274
• 摩尔折射率: 76.1257 cm^3
• 极化性: 29.617195 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.44
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5