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

• ChemBase编号: 847741
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(nonc1C)OCCNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)NCCOc1nonc1C)N(C)C
• InChI: InChI=1S/C16H22N4O3/c1-11-5-7-13(8-6-11)14(20(3)4)15(21)17-9-10-22-16-12(2)18-23-19-16/h5-8,14H,9-10H2,1-4H3,(H,17,21)
• InChIKey: AIVNTJPXLOQSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.701175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38226333
• LogD (pH = 7.4): 1.202292
• Log P: 1.4934596
• 摩尔折射率: 88.0185 cm^3
• 极化性: 33.050987 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.09
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7