N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 717226
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)COc1cnccc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)COc1cccnc1)C)C
• InChI: InChI=1S/C17H21N3O2/c1-13-6-8-19-15(9-13)10-14(2)20(3)17(21)12-22-16-5-4-7-18-11-16/h4-9,11,14H,10,12H2,1-3H3
• InChIKey: KECYRMULWMSKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yloxy)acetamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.583157
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2086554
• LogD (pH = 7.4): 1.4674699
• Log P: 1.4715767
• 摩尔折射率: 84.1574 cm^3
• 极化性: 32.821465 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.66
• LOG S: -1.5
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6