[(2,2-dimethyloxan-4-yl)methyl](ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 409461
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: n1(nccc1)CCN(CC1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(CC1CCOC(C1)(C)C)CCn1cccn1
• InChI: InChI=1S/C15H27N3O/c1-4-17(9-10-18-8-5-7-16-18)13-14-6-11-19-15(2,3)12-14/h5,7-8,14H,4,6,9-13H2,1-3H3
• InChIKey: FQWMGGSXQOVKNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5480685
• LogD (pH = 7.4): -0.5163876
• Log P: 1.8954968
• 摩尔折射率: 90.0796 cm^3
• 极化性: 30.64468 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.11
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6