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

• ChemBase编号: 861449
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1C)N(C)C)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-15-9-5-6-10-17(15)20(24(2)3)21(26)25(4)14-16-13-19(23-27-16)18-11-7-8-12-22-18/h5-13,20H,14H2,1-4H3
• InChIKey: BDAVSPSFXPMBEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0253469
• LogD (pH = 7.4): 2.6418061
• Log P: 2.9686863
• 摩尔折射率: 105.2548 cm^3
• 极化性: 41.522236 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6