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

• ChemBase编号: 453521
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CNC(=O)C)cccn1
• Canonical SMILES: O=C(CNC(=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H21N3O3/c1-12-6-4-7-13(2)17(12)24-18-15(8-5-9-19-18)10-21-16(23)11-20-14(3)22/h4-9H,10-11H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: MCYIEUKJPZVECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-acetamidoacetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-acetamidoacetamide
• 别名: N~2~-acetyl-N~1~-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.301183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7164278
• LogD (pH = 7.4): 1.716487
• Log P: 1.7164927
• 摩尔折射率: 91.2585 cm^3
• 极化性: 34.918465 Å^3
• 极化表面积: 80.32 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: 1.83
• LOG S: -2.82
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6