5-(2,2-dimethyloxan-4-yl)-3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 757669
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(nc(nn1C)COCC)C1CC(OCC1)(C)C
• Canonical SMILES: CCOCc1nn(c(n1)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C13H23N3O2/c1-5-17-9-11-14-12(16(4)15-11)10-6-7-18-13(2,3)8-10/h10H,5-9H2,1-4H3
• InChIKey: GCDMVFUQTMJDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethyloxan-4-yl)-3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-(2,2-dimethyloxan-4-yl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole
• 别名: 5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3830003
• LogD (pH = 7.4): 1.38306
• Log P: 1.3830608
• 摩尔折射率: 82.2103 cm^3
• 极化性: 27.021713 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.08
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4