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

• ChemBase编号: 758862
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(noc1CNC(COc1ccccc1)C)c1cnccc1
• Canonical SMILES: CC(NCc1onc(n1)c1cccnc1)COc1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-13(12-22-15-7-3-2-4-8-15)19-11-16-20-17(21-23-16)14-6-5-9-18-10-14/h2-10,13,19H,11-12H2,1H3
• InChIKey: DIJQJYMXZAKQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-phenoxypropan-2-yl)({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: (1-phenoxypropan-2-yl)({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: (1-methyl-2-phenoxyethyl)[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99888384
• LogD (pH = 7.4): 2.4360015
• Log P: 2.6147578
• 摩尔折射率: 97.4743 cm^3
• 极化性: 33.983543 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.02
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 7