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

• ChemBase编号: 635735
• 分子式: C12H15N3O2
• 平均质量: 233.2664
• 单一同位素质量: 233.11642674
• SMILES: n1c(noc1CNc1c(C)cccc1)COC
• Canonical SMILES: COCc1noc(n1)CNc1ccccc1C
• InChI: InChI=1S/C12H15N3O2/c1-9-5-3-4-6-10(9)13-7-12-14-11(8-16-2)15-17-12/h3-6,13H,7-8H2,1-2H3
• InChIKey: FRYYRPBQBQSSFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.804916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0244007
• LogD (pH = 7.4): 2.024709
• Log P: 2.024713
• 摩尔折射率: 66.9265 cm^3
• 极化性: 24.166988 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.51
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5