N2-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 479920
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)N)C(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H24N4O3/c1-13-6-3-7-14(2)17(13)27-19-15(8-4-10-22-19)12-23-18(25)16-9-5-11-24(16)20(21)26/h3-4,6-8,10,16H,5,9,11-12H2,1-2H3,(H2,21,26)(H,23,25)
• InChIKey: GDJKDHWAWJHETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.63302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.224312
• LogD (pH = 7.4): 2.2243762
• Log P: 2.224377
• 摩尔折射率: 102.1182 cm^3
• 极化性: 39.01564 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.33
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5