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

• ChemBase编号: 725742
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c(noc1CN(Cc1c(O)cccc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1ccccc1O)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C18H19N3O2/c1-13-6-5-8-14(10-13)18-19-17(23-20-18)12-21(2)11-15-7-3-4-9-16(15)22/h3-10,22H,11-12H2,1-2H3
• InChIKey: NIQVRJAZFWAAST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.776831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3257027
• LogD (pH = 7.4): 3.874902
• Log P: 4.010485
• 摩尔折射率: 101.5896 cm^3
• 极化性: 34.72684 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.41
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5