2-(methylsulfanyl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 519678
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: c1(c(CNC(=O)CSC)cccn1)Oc1ccccc1
• Canonical SMILES: CSCC(=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C15H16N2O2S/c1-20-11-14(18)17-10-12-6-5-9-16-15(12)19-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H,17,18)
• InChIKey: SNLJRWCTOLHATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(methylthio)-N-[(2-phenoxy-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.803847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.408442
• LogD (pH = 7.4): 2.4085069
• Log P: 2.4085078
• 摩尔折射率: 80.8528 cm^3
• 极化性: 31.392721 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.62
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5