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

• ChemBase编号: 529197
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: n1c(noc1CNC(COC)C)c1cc(ccc1)C
• Canonical SMILES: COCC(NCc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C14H19N3O2/c1-10-5-4-6-12(7-10)14-16-13(19-17-14)8-15-11(2)9-18-3/h4-7,11,15H,8-9H2,1-3H3
• InChIKey: WEGJORXNGTUCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methoxypropan-2-yl)({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: (1-methoxypropan-2-yl)({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: (2-methoxy-1-methylethyl){[3-(3-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: 1
• LogD (pH = 5.5): 1.1531174
• LogD (pH = 7.4): 2.4939156
• Log P: 2.6306226
• 摩尔折射率: 85.1637 cm^3
• 极化性: 28.901209 Å^3
• 极化表面积: 60.18 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.64
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6