(2-methoxyethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](propan-2-yl)amine

• ChemBase编号: 691178
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: n1c(noc1CN(C(C)C)CCOC)c1ccccc1
• Canonical SMILES: COCCN(C(C)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H21N3O2/c1-12(2)18(9-10-19-3)11-14-16-15(17-20-14)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
• InChIKey: FWHRNWNAIDDFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](propan-2-yl)amine
• IUPAC传统名: isopropyl(2-methoxyethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-(2-methoxyethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9624328
• LogD (pH = 7.4): 2.572688
• Log P: 2.8885555
• 摩尔折射率: 90.1658 cm^3
• 极化性: 30.820848 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -0.6
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5