{3-[3-(2-methoxyphenoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]propyl}dimethylamine

• ChemBase编号: 836479
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1c(nn(c1CCCN(C)C)C)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1nn(c(n1)CCCN(C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-19(2)11-7-10-16-17-15(18-20(16)3)12-22-14-9-6-5-8-13(14)21-4/h5-6,8-9H,7,10-12H2,1-4H3
• InChIKey: KBQSAPSCIQGAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[3-(2-methoxyphenoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]propyl}dimethylamine
• IUPAC传统名: {3-[5-(2-methoxyphenoxymethyl)-2-methyl-1,2,4-triazol-3-yl]propyl}dimethylamine
• 别名: (3-{3-[(2-methoxyphenoxy)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}propyl)dimethylamine

理论计算性质

JChem

• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4440714
• LogD (pH = 7.4): -0.053447843
• Log P: 2.040658
• 摩尔折射率: 98.5093 cm^3
• 极化性: 33.29998 Å^3

Provided by Chembridge

• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.65