2-[3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide

• ChemBase编号: 354726
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1c(noc1C)CN(Cc1cc(OCC(=O)N)ccc1)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C14H18N4O3/c1-10-16-14(17-21-10)8-18(2)7-11-4-3-5-12(6-11)20-9-13(15)19/h3-6H,7-9H2,1-2H3,(H2,15,19)
• InChIKey: DYEKRANSTDYQOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31816676
• LogD (pH = 7.4): 0.6593637
• Log P: 0.66602665
• 摩尔折射率: 78.1508 cm^3
• 极化性: 29.450766 Å^3
• 极化表面积: 94.48 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: 0.38
• LOG S: -1.64
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7