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

• ChemBase编号: 419511
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1COC)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C16H22N4O3/c1-11-6-5-7-12(8-11)15(20(2)3)16(21)17-9-13-18-14(10-22-4)23-19-13/h5-8,15H,9-10H2,1-4H3,(H,17,21)
• InChIKey: FBFJUNCIDXCENK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.425914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31612515
• LogD (pH = 7.4): 1.2612588
• Log P: 1.5426465
• 摩尔折射率: 87.8242 cm^3
• 极化性: 33.131767 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: 1.39
• LOG S: -2.71
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7