1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 557830
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nnn(c1)CCC1Oc2c(OC1)cccc2)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)CCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H17N5O2/c1-20-9-7-17-16(20)13-10-21(19-18-13)8-6-12-11-22-14-4-2-3-5-15(14)23-12/h2-5,7,9-10,12H,6,8,11H2,1H3
• InChIKey: IEUTWMAGFGVLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9017677
• LogD (pH = 7.4): 1.9696834
• Log P: 1.9706368
• 摩尔折射率: 105.4815 cm^3
• 极化性: 32.63408 Å^3
• 极化表面积: 66.99 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: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.16
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 4