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

• ChemBase编号: 593626
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(c(CNC(=O)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: CC(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C14H15N3O2/c1-10-5-6-13(9-16-10)19-14-12(4-3-7-15-14)8-17-11(2)18/h3-7,9H,8H2,1-2H3,(H,17,18)
• InChIKey: OJVSOLLZXSHEDU-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)acetamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.712267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.571646
• LogD (pH = 7.4): 0.7065808
• Log P: 0.70863086
• 摩尔折射率: 70.8072 cm^3
• 极化性: 27.359695 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.65
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4