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

• ChemBase编号: 723271
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1c(onc1CN(C)C)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CN(Cc1noc(n1)c1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C17H17N3O2/c1-20(2)12-16-18-17(22-19-16)13-7-6-10-15(11-13)21-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
• InChIKey: GEGYHNONJJGFTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7079275
• LogD (pH = 7.4): 3.6567063
• Log P: 3.7028346
• 摩尔折射率: 96.0699 cm^3
• 极化性: 33.097374 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 4.19
• LOG S: -3.92
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5