[(2,2-dimethyloxan-4-yl)methyl](ethyl)[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 626681
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: c1(nnc(o1)CC)CN(CC1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(Cc1nnc(o1)CC)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C15H27N3O2/c1-5-13-16-17-14(20-13)11-18(6-2)10-12-7-8-19-15(3,4)9-12/h12H,5-11H2,1-4H3
• InChIKey: FCCWPAFDJOQUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](ethyl)[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](ethyl)[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0976673
• LogD (pH = 7.4): 0.65164393
• Log P: 1.2685958
• 摩尔折射率: 81.02 cm^3
• 极化性: 30.79199 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.2
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6