2-tert-butyl-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazole

• ChemBase编号: 517257
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: n1(c(ncc1)C(C)(C)C)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CC(c1nccn1CC1COc2c(O1)cccc2)(C)C
• InChI: InChI=1S/C16H20N2O2/c1-16(2,3)15-17-8-9-18(15)10-12-11-19-13-6-4-5-7-14(13)20-12/h4-9,12H,10-11H2,1-3H3
• InChIKey: AWIGFQGDGNNTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-tert-butyl-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)imidazole
• 别名: 2-tert-butyl-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4373183
• LogD (pH = 7.4): 3.2551527
• Log P: 3.3756735
• 摩尔折射率: 76.7692 cm^3
• 极化性: 30.09133 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.48
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 3