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

• ChemBase编号: 360654
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(CNC(=O)CN(C)C)cccn1)Oc1ccccc1
• Canonical SMILES: CN(CC(=O)NCc1cccnc1Oc1ccccc1)C
• InChI: InChI=1S/C16H19N3O2/c1-19(2)12-15(20)18-11-13-7-6-10-17-16(13)21-14-8-4-3-5-9-14/h3-10H,11-12H2,1-2H3,(H,18,20)
• InChIKey: STIXTUYXCZYGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-[(2-phenoxy-3-pyridinyl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.856713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3062255
• LogD (pH = 7.4): 1.3316833
• Log P: 1.6864316
• 摩尔折射率: 81.8016 cm^3
• 极化性: 31.69859 Å^3
• 极化表面积: 54.46 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: 1.82
• LOG S: -2.02
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5