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

• ChemBase编号: 351181
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: n1(nccc1)CCN(CC1CC(OCC1)(C)C)C
• Canonical SMILES: CN(CC1CCOC(C1)(C)C)CCn1cccn1
• InChI: InChI=1S/C14H25N3O/c1-14(2)11-13(5-10-18-14)12-16(3)8-9-17-7-4-6-15-17/h4,6-7,13H,5,8-12H2,1-3H3
• InChIKey: ZHORNKDTEUUORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](methyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](methyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-methyl-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): -1.8593769
• LogD (pH = 7.4): -0.6161106
• Log P: 1.5386889
• 摩尔折射率: 85.331 cm^3
• 极化性: 28.801868 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.55
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5