2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 609926
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1CN(C(=O)C(c1c(C)cccc1)N(C)C)C)c1ccncc1
• Canonical SMILES: CN(C(=O)C(c1ccccc1C)N(C)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-14-7-5-6-8-16(14)18(24(2)3)20(26)25(4)13-17-22-19(23-27-17)15-9-11-21-12-10-15/h5-12,18H,13H2,1-4H3
• InChIKey: LLSFAJKMRIHMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6702474
• LogD (pH = 7.4): 2.2904677
• Log P: 2.6173756
• 摩尔折射率: 114.8973 cm^3
• 极化性: 39.957153 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.5
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6