methyl({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 561671
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(noc1CN(C(c1nocc1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(N(Cc1onc(n1)c1ccccc1C)C)c1ccon1
• InChI: InChI=1S/C16H18N4O2/c1-11-6-4-5-7-13(11)16-17-15(22-19-16)10-20(3)12(2)14-8-9-21-18-14/h4-9,12H,10H2,1-3H3
• InChIKey: HCDHLGFBEPCNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (1-isoxazol-3-ylethyl)methyl{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3141072
• LogD (pH = 7.4): 3.6142528
• Log P: 3.6198041
• 摩尔折射率: 95.0224 cm^3
• 极化性: 31.94508 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.8
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5