[(2,2-dimethyloxan-4-yl)methyl](methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 752877
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(n(cnn1)CCC)CN(CC1CC(OCC1)(C)C)C
• Canonical SMILES: CCCn1cnnc1CN(CC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C15H28N4O/c1-5-7-19-12-16-17-14(19)11-18(4)10-13-6-8-20-15(2,3)9-13/h12-13H,5-11H2,1-4H3
• InChIKey: WUYRTOHMKZSLFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84887654
• LogD (pH = 7.4): 0.78353566
• Log P: 1.1308323
• 摩尔折射率: 83.6185 cm^3
• 极化性: 31.609385 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -1.87
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6