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

• ChemBase编号: 654137
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)COC)cccn1
• Canonical SMILES: COCC(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C17H20N2O3/c1-12-6-4-7-13(2)16(12)22-17-14(8-5-9-18-17)10-19-15(20)11-21-3/h4-9H,10-11H2,1-3H3,(H,19,20)
• InChIKey: KXVXVJMFZPXMCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.717004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6475897
• LogD (pH = 7.4): 2.6476533
• Log P: 2.6476543
• 摩尔折射率: 84.9084 cm^3
• 极化性: 32.554535 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 2.44
• LOG S: -2.85
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5