1-[5-(2-methoxypyridin-3-yl)thiophen-2-yl]-2-methylpropan-1-one

• ChemBase编号: 737384
• 分子式: C14H15NO2S
• 平均质量: 261.3394
• 单一同位素质量: 261.08234973
• SMILES: c1(sc(cc1)C(=O)C(C)C)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1ccc(s1)C(=O)C(C)C
• InChI: InChI=1S/C14H15NO2S/c1-9(2)13(16)12-7-6-11(18-12)10-5-4-8-15-14(10)17-3/h4-9H,1-3H3
• InChIKey: COJOFQSHJOPGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxypyridin-3-yl)thiophen-2-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[5-(2-methoxypyridin-3-yl)thiophen-2-yl]-2-methylpropan-1-one
• 别名: 1-[5-(2-methoxypyridin-3-yl)-2-thienyl]-2-methylpropan-1-one

理论计算性质

JChem

• Acid pKa: 16.01091
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.549975
• LogD (pH = 7.4): 3.5503376
• Log P: 3.550342
• 摩尔折射率: 72.0922 cm^3
• 极化性: 28.999704 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.75
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4