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

• ChemBase编号: 653826
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nc(on1)CNC(=O)C(c1cc(ccc1)C)N(C)C)c1ncccn1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1onc(n1)c1ncccn1)C
• InChI: InChI=1S/C18H20N6O2/c1-12-6-4-7-13(10-12)15(24(2)3)18(25)21-11-14-22-17(23-26-14)16-19-8-5-9-20-16/h4-10,15H,11H2,1-3H3,(H,21,25)
• InChIKey: KGHBOYCHDWZSLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.358052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5296517
• LogD (pH = 7.4): 2.1070294
• Log P: 2.3884106
• 摩尔折射率: 119.0967 cm^3
• 极化性: 36.59471 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.35
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6