N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(methylsulfanyl)acetamide

• ChemBase编号: 380038
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c1(c(CNC(=O)CSC)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: CSCC(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C15H17N3O2S/c1-11-5-6-13(9-17-11)20-15-12(4-3-7-16-15)8-18-14(19)10-21-2/h3-7,9H,8,10H2,1-2H3,(H,18,19)
• InChIKey: DWWXLPVQTMIZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(methylsulfanyl)acetamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.582858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1852206
• LogD (pH = 7.4): 1.3201555
• Log P: 1.3222055
• 摩尔折射率: 83.2874 cm^3
• 极化性: 32.264805 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: 1.15
• LOG S: -3.75
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5