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

• ChemBase编号: 397404
• 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)CC)cccn1
• Canonical SMILES: CCC(C(=O)NCc1cccnc1Oc1c(C)cccc1C)O
• InChI: InChI=1S/C18H22N2O3/c1-4-15(21)17(22)20-11-14-9-6-10-19-18(14)23-16-12(2)7-5-8-13(16)3/h5-10,15,21H,4,11H2,1-3H3,(H,20,22)
• InChIKey: DHEHEAABBBAQLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.061167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0957496
• LogD (pH = 7.4): 3.0958128
• Log P: 3.0958145
• 摩尔折射率: 89.1751 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.65
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6