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

• ChemBase编号: 728610
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: C(=O)(C(=O)NCc1c(Oc2c(cccc2C)C)nccc1)c1occc1
• Canonical SMILES: O=C(c1ccco1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H18N2O4/c1-13-6-3-7-14(2)18(13)26-20-15(8-4-10-21-20)12-22-19(24)17(23)16-9-5-11-25-16/h3-11H,12H2,1-2H3,(H,22,24)
• InChIKey: FZGBGZBGPKSQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.473673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5957906
• LogD (pH = 7.4): 3.5958226
• Log P: 3.5958557
• 摩尔折射率: 96.4579 cm^3
• 极化性: 36.548138 Å^3
• 极化表面积: 81.43 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.72
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6