2-(3-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 536834
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(CC(C1)c1cnccc1)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H19N3O2/c18-17(21)12-22-16-5-1-3-13(7-16)9-20-10-15(11-20)14-4-2-6-19-8-14/h1-8,15H,9-12H2,(H2,18,21)
• InChIKey: SKAVWCGMDLNKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[3-(3-pyridinyl)-1-azetidinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.578678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6537539
• LogD (pH = 7.4): 0.10336867
• Log P: 0.7119019
• 摩尔折射率: 84.2216 cm^3
• 极化性: 32.671055 Å^3
• 极化表面积: 68.45 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: 0.32
• LOG S: -1.65
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6