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

• ChemBase编号: 685683
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1c(c2c(Oc3ccccc3)cccc2)onc1CN(C)C
• Canonical SMILES: CN(Cc1noc(n1)c1ccccc1Oc1ccccc1)C
• InChI: InChI=1S/C17H17N3O2/c1-20(2)12-16-18-17(22-19-16)14-10-6-7-11-15(14)21-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
• InChIKey: XHEAEWCNEDPVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[5-(2-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[5-(2-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-[5-(2-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): 2.7119236
• LogD (pH = 7.4): 3.6571534
• Log P: 3.7028346
• 摩尔折射率: 96.0699 cm^3
• 极化性: 33.102478 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: 3.75
• LOG S: -3.55
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5