N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-hydroxybenzamide

• ChemBase编号: 508531
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2c(O)cccc2)cccn1
• Canonical SMILES: O=C(c1ccccc1O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H20N2O3/c1-14-7-5-8-15(2)19(14)26-21-16(9-6-12-22-21)13-23-20(25)17-10-3-4-11-18(17)24/h3-12,24H,13H2,1-2H3,(H,23,25)
• InChIKey: QKQJQZAVIAVWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-hydroxybenzamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-hydroxybenzamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.189887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.0214405
• LogD (pH = 7.4): 4.957599
• Log P: 5.022385
• 摩尔折射率: 101.1064 cm^3
• 极化性: 38.159863 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.38
• LOG S: -4.9
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5