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

• ChemBase编号: 424181
• 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)COCC)cccn1
• Canonical SMILES: CCOCC(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H22N2O3/c1-4-22-12-16(21)20-11-15-9-6-10-19-18(15)23-17-13(2)7-5-8-14(17)3/h5-10H,4,11-12H2,1-3H3,(H,20,21)
• InChIKey: CADDOOCDMCHSRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.782675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0043976
• LogD (pH = 7.4): 3.0044613
• Log P: 3.0044622
• 摩尔折射率: 89.657 cm^3
• 极化性: 34.394978 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.39
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7