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

• ChemBase编号: 436795
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C(O)(C)C)cccn1
• Canonical SMILES: O=C(C(O)(C)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H22N2O3/c1-12-7-5-8-13(2)15(12)23-16-14(9-6-10-19-16)11-20-17(21)18(3,4)22/h5-10,22H,11H2,1-4H3,(H,20,21)
• InChIKey: WPQHMRUSDPGHNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0059931
• LogD (pH = 7.4): 3.0060563
• Log P: 3.006058
• 摩尔折射率: 89.3644 cm^3
• 极化性: 34.32262 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.49
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5