N-ethyl-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,2-dimethyloxan-4-amine

• ChemBase编号: 557886
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(ncnn1CC)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1ncnn1CC
• InChI: InChI=1S/C14H26N4O/c1-5-17(10-13-15-11-16-18(13)6-2)12-7-8-19-14(3,4)9-12/h11-12H,5-10H2,1-4H3
• InChIKey: LBUBWTVTKBZLIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.98311394
• LogD (pH = 7.4): 0.69036376
• Log P: 1.1011032
• 摩尔折射率: 89.0349 cm^3
• 极化性: 29.759886 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.53
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5