N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-yloxy)aniline

• ChemBase编号: 394665
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(n(ccn1)C)CNc1c(Oc2cnccc2)cccc1
• Canonical SMILES: Cn1ccnc1CNc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C16H16N4O/c1-20-10-9-18-16(20)12-19-14-6-2-3-7-15(14)21-13-5-4-8-17-11-13/h2-11,19H,12H2,1H3
• InChIKey: LXBGECPLCVLSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-yloxy)aniline
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-yloxy)aniline
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(3-pyridinyloxy)aniline

理论计算性质

JChem

• Acid pKa: 15.338849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0317338
• LogD (pH = 7.4): 1.6128623
• Log P: 1.6314843
• 摩尔折射率: 82.1268 cm^3
• 极化性: 30.906864 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.56
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5